Li4MnP2O9

Alexandria ALEX

Alex-ID: agm006228935 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Li4MnP2O9

Alex-ID

agm006228935

元素数

位点数

160

空间群

P2/c (#13)

晶系

monoclinic

体积

1,718.11

Å³

晶胞参数 a

12.6501

晶胞参数 b

7.1227

晶胞参数 c

19.2867

α 角

90.00

β 角

98.63

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li4MnP2O9

40.00 · 25.0%

10.00 · 6.3%

20.00 · 12.5%

90.00 · 56.3%

能量与稳定性

凸包上方能量

0.0349

eV/atom

形成能

-2.5333

eV/atom

校正后总能量

-1,128.0193

原始总能量

-1,048.0047

电子结构

间接带隙

1.2122

直接带隙

1.2122

费米能级态密度

-0.0148

总磁矩

29.9984

μB

其他信息

原型 ID

AB2C4D9_2_spg13

分解产物

MnO2 LiO8 MnPO4 Li3PO4

计算时间

2024-11-04 01:27:40

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228935).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006228935
data_agm006228935
_cell_length_a     12.65012
_cell_length_b     7.12267
_cell_length_c     19.28665
_cell_angle_alpha  90.00000
_cell_angle_beta   98.62872
_cell_angle_gamma  90.00000
_cell_volume       1718.10894
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.09471 0.49384 0.94867 1.00000
  Li2 Li 0.07820 0.25423 0.83089 1.00000
  Li3 Li 0.10574 0.00332 0.69762 1.00000
  Li4 Li 0.11839 0.78760 0.55603 1.00000
  Li5 Li 0.09471 0.50616 0.44867 1.00000
  Li6 Li 0.07820 0.74577 0.33089 1.00000
  Li7 Li 0.10574 0.99668 0.19762 1.00000
  Li8 Li 0.11839 0.21240 0.05603 1.00000
  Li9 Li 0.29628 0.78753 0.97499 1.00000
  Li10 Li 0.30431 0.95542 0.83816 1.00000
  Li11 Li 0.30764 0.55639 0.84403 1.00000
  Li12 Li 0.29224 0.00479 0.63910 1.00000
  Li13 Li 0.29628 0.21247 0.47499 1.00000
  Li14 Li 0.30431 0.04458 0.33816 1.00000
  Li15 Li 0.30764 0.44361 0.34403 1.00000
  Li16 Li 0.29224 0.99521 0.13910 1.00000
  Li17 Li 0.52078 0.25061 0.86437 1.00000
  Li18 Li 0.50000 0.54571 0.75000 1.00000
  Li19 Li 0.47922 0.25061 0.63563 1.00000
  Li20 Li 0.50000 0.00000 0.50000 1.00000
  Li21 Li 0.52078 0.74939 0.36437 1.00000
  Li22 Li 0.50000 0.45429 0.25000 1.00000
  Li23 Li 0.47922 0.74939 0.13563 1.00000
  Li24 Li 0.50000 0.00000 0.00000 1.00000
  Li25 Li 0.70776 0.00479 0.86090 1.00000
  Li26 Li 0.69236 0.55639 0.65597 1.00000
  Li27 Li 0.69569 0.95542 0.66184 1.00000
  Li28 Li 0.70372 0.78753 0.52501 1.00000
  Li29 Li 0.70776 0.99521 0.36090 1.00000
  Li30 Li 0.69236 0.44361 0.15597 1.00000
  Li31 Li 0.69569 0.04458 0.16184 1.00000
  Li32 Li 0.70372 0.21247 0.02501 1.00000
  Li33 Li 0.88161 0.78760 0.94397 1.00000
  Li34 Li 0.89426 0.00332 0.80238 1.00000
  Li35 Li 0.92180 0.25423 0.66911 1.00000
  Li36 Li 0.90529 0.49384 0.55133 1.00000
  Li37 Li 0.88161 0.21240 0.44397 1.00000
  Li38 Li 0.89426 0.99668 0.30238 1.00000
  Li39 Li 0.92180 0.74577 0.16911 1.00000
  Li40 Li 0.90529 0.50616 0.05133 1.00000
  Mn1 Mn 0.09857 0.53115 0.69748 1.00000
  Mn2 Mn 0.09857 0.46885 0.19748 1.00000
  Mn3 Mn 0.29562 0.51269 0.59611 1.00000
  Mn4 Mn 0.29562 0.48731 0.09611 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Mn6 Mn 0.50000 0.50000 0.00000 1.00000
  Mn7 Mn 0.70438 0.51269 0.90389 1.00000
  Mn8 Mn 0.70438 0.48731 0.40389 1.00000
  Mn9 Mn 0.90143 0.53115 0.80252 1.00000
  Mn10 Mn 0.90143 0.46885 0.30252 1.00000
  P1 P 0.10078 0.78979 0.83327 1.00000
  P2 P 0.09891 0.24118 0.56684 1.00000
  P3 P 0.10078 0.21021 0.33327 1.00000
  P4 P 0.09891 0.75882 0.06684 1.00000
  P5 P 0.29525 0.25882 0.95207 1.00000
  P6 P 0.30280 0.28151 0.74049 1.00000
  P7 P 0.29525 0.74118 0.45207 1.00000
  P8 P 0.30280 0.71849 0.24049 1.00000
  P9 P 0.51159 0.78704 0.87236 1.00000
  P10 P 0.48841 0.78704 0.62764 1.00000
  P11 P 0.51159 0.21296 0.37236 1.00000
  P12 P 0.48841 0.21296 0.12764 1.00000
  P13 P 0.69720 0.28151 0.75951 1.00000
  P14 P 0.70475 0.25882 0.54793 1.00000
  P15 P 0.69720 0.71849 0.25951 1.00000
  P16 P 0.70475 0.74118 0.04793 1.00000
  P17 P 0.90109 0.24118 0.93316 1.00000
  P18 P 0.89922 0.78979 0.66673 1.00000
  P19 P 0.90109 0.75882 0.43316 1.00000
  P20 P 0.89922 0.21021 0.16673 1.00000
  O1 O 0.02575 0.64029 0.86170 1.00000
  O2 O 0.00000 0.40994 0.75000 1.00000
  O3 O 0.99620 0.27422 0.51604 1.00000
  O4 O 0.05369 0.98685 0.83310 1.00000
  O5 O 0.02575 0.35971 0.36170 1.00000
  O6 O 0.00000 0.59006 0.25000 1.00000
  O7 O 0.07983 0.30435 0.64242 1.00000
  O8 O 0.11250 0.75253 0.75395 1.00000
  O9 O 0.99620 0.72578 0.01604 1.00000
  O10 O 0.05369 0.01315 0.33310 1.00000
  O11 O 0.14470 0.04271 0.57888 1.00000
  O12 O 0.21084 0.76380 0.87817 1.00000
  O13 O 0.07983 0.69565 0.14242 1.00000
  O14 O 0.19255 0.31194 0.90416 1.00000
  O15 O 0.11250 0.24747 0.25395 1.00000
  O16 O 0.21895 0.42840 0.75925 1.00000
  O17 O 0.18845 0.63699 0.63806 1.00000
  O18 O 0.18491 0.36827 0.53623 1.00000
  O19 O 0.14470 0.95729 0.07888 1.00000
  O20 O 0.21084 0.23620 0.37817 1.00000
  O21 O 0.19255 0.68806 0.40416 1.00000
  O22 O 0.26026 0.07984 0.74490 1.00000
  O23 O 0.21895 0.57160 0.25925 1.00000
  O24 O 0.18845 0.36301 0.13806 1.00000
  O25 O 0.33814 0.05935 0.94337 1.00000
  O26 O 0.18491 0.63173 0.03623 1.00000
  O27 O 0.27487 0.71914 0.53052 1.00000
  O28 O 0.31953 0.30305 0.66133 1.00000
  O29 O 0.26026 0.92016 0.24490 1.00000
  O30 O 0.38062 0.40733 0.93411 1.00000
  O31 O 0.33814 0.94065 0.44337 1.00000
  O32 O 0.40612 0.32706 0.78924 1.00000
  O33 O 0.27487 0.28086 0.03052 1.00000
  O34 O 0.40740 0.76417 0.82194 1.00000
  O35 O 0.31953 0.69695 0.16133 1.00000
  O36 O 0.40910 0.64375 0.65482 1.00000
  O37 O 0.39867 0.38441 0.55024 1.00000
  O38 O 0.38062 0.59267 0.43411 1.00000
  O39 O 0.49277 0.73683 0.94973 1.00000
  O40 O 0.40612 0.67294 0.28924 1.00000
  O41 O 0.40740 0.23583 0.32194 1.00000
  O42 O 0.44186 0.98592 0.62191 1.00000
  O43 O 0.40910 0.35625 0.15482 1.00000
  O44 O 0.39867 0.61559 0.05024 1.00000
  O45 O 0.55814 0.98592 0.87809 1.00000
  O46 O 0.49277 0.26317 0.44973 1.00000
  O47 O 0.50723 0.73683 0.55027 1.00000
  O48 O 0.44186 0.01408 0.12191 1.00000
  O49 O 0.60133 0.38441 0.94976 1.00000
  O50 O 0.59090 0.64375 0.84518 1.00000
  O51 O 0.55814 0.01408 0.37809 1.00000
  O52 O 0.59260 0.76417 0.67806 1.00000
  O53 O 0.59388 0.32706 0.71076 1.00000
  O54 O 0.50723 0.26317 0.05027 1.00000
  O55 O 0.61938 0.40733 0.56589 1.00000
  O56 O 0.60133 0.61559 0.44976 1.00000
  O57 O 0.59090 0.35625 0.34518 1.00000
  O58 O 0.68047 0.30305 0.83867 1.00000
  O59 O 0.59260 0.23583 0.17806 1.00000
  O60 O 0.72513 0.71914 0.96948 1.00000
  O61 O 0.59388 0.67294 0.21076 1.00000
  O62 O 0.66186 0.05935 0.55663 1.00000
  O63 O 0.61938 0.59267 0.06589 1.00000
  O64 O 0.73974 0.07984 0.75510 1.00000
  O65 O 0.68047 0.69695 0.33867 1.00000
  O66 O 0.72513 0.28086 0.46948 1.00000
  O67 O 0.81509 0.36827 0.96377 1.00000
  O68 O 0.66186 0.94065 0.05663 1.00000
  O69 O 0.81155 0.63699 0.86194 1.00000
  O70 O 0.78105 0.42840 0.74075 1.00000
  O71 O 0.73974 0.92016 0.25510 1.00000
  O72 O 0.80745 0.31194 0.59584 1.00000
  O73 O 0.78916 0.76380 0.62183 1.00000
  O74 O 0.85530 0.04271 0.92112 1.00000
  O75 O 0.81509 0.63173 0.46377 1.00000
  O76 O 0.81155 0.36301 0.36194 1.00000
  O77 O 0.78105 0.57160 0.24075 1.00000
  O78 O 0.88750 0.75253 0.74605 1.00000
  O79 O 0.80745 0.68806 0.09584 1.00000
  O80 O 0.92017 0.30435 0.85758 1.00000
  O81 O 0.78916 0.23620 0.12183 1.00000
  O82 O 0.85530 0.95729 0.42112 1.00000
  O83 O 0.94631 0.98685 0.66690 1.00000
  O84 O 0.00380 0.27422 0.98396 1.00000
  O85 O 0.88750 0.24747 0.24605 1.00000
  O86 O 0.92017 0.69565 0.35758 1.00000
  O87 O 0.97425 0.64029 0.63830 1.00000
  O88 O 0.94631 0.01315 0.16690 1.00000
  O89 O 0.00380 0.72578 0.48396 1.00000
  O90 O 0.97425 0.35971 0.13830 1.00000

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