Li10Mn12Fe(AsO4)12

Alexandria ALEX

Alex-ID: agm010683059 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li10Mn12Fe(AsO4)12

Alex-ID

agm010683059

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,026.77

Å³

晶胞参数 a

6.2465

晶胞参数 b

10.9318

晶胞参数 c

15.0368

α 角

89.94

β 角

89.72

γ 角

89.76

组成

元素组成（原子分数）

组成信息

化学式

Li10Mn12Fe(AsO4)12

10.00 · 12.0%

12.00 · 14.5%

1.00 · 1.2%

12.00 · 14.5%

48.00 · 57.8%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-2.0497

eV/atom

校正后总能量

-601.5528

原始总能量

-544.9397

电子结构

间接带隙

1.6553

直接带隙

1.6553

费米能级态密度

0.0000

总磁矩

64.0000

μB

其他信息

原型 ID

AB10C12D12E48_0_spg2

分解产物

Mn2Fe(AsO4)2 LiMnAsO4

计算时间

2024-08-25 00:06:55.334211

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: agm010683059).

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 agm010683059
data_agm010683059
_cell_length_a     6.24653
_cell_length_b     10.93175
_cell_length_c     15.03679
_cell_angle_alpha  89.93874
_cell_angle_beta   89.72371
_cell_angle_gamma  89.76272
_cell_volume       1026.77420
_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 0.50093 0.99894 0.33356 1.00000
  Li2 Li 0.99856 0.99770 0.66669 1.00000
  Li3 Li 0.49907 0.00106 0.66644 1.00000
  Li4 Li 0.00000 0.00000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.00000 1.00000
  Li6 Li 0.00144 0.00230 0.33331 1.00000
  Li7 Li 0.99620 0.49791 0.16622 1.00000
  Li8 Li 0.00380 0.50209 0.83378 1.00000
  Li9 Li 0.49426 0.50219 0.16580 1.00000
  Li10 Li 0.50574 0.49781 0.83420 1.00000
  Mn1 Mn 0.75156 0.77699 0.83010 1.00000
  Mn2 Mn 0.74868 0.77761 0.16189 1.00000
  Mn3 Mn 0.75543 0.77789 0.49655 1.00000
  Mn4 Mn 0.25025 0.72345 0.99610 1.00000
  Mn5 Mn 0.24626 0.72444 0.32863 1.00000
  Mn6 Mn 0.24979 0.72414 0.66359 1.00000
  Mn7 Mn 0.75374 0.27556 0.67137 1.00000
  Mn8 Mn 0.74975 0.27655 0.00390 1.00000
  Mn9 Mn 0.75021 0.27586 0.33641 1.00000
  Mn10 Mn 0.24844 0.22301 0.16990 1.00000
  Mn11 Mn 0.25132 0.22239 0.83811 1.00000
  Mn12 Mn 0.24457 0.22211 0.50345 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  As1 As 0.25232 0.90968 0.80953 1.00000
  As2 As 0.24918 0.90952 0.14210 1.00000
  As3 As 0.25218 0.90894 0.47580 1.00000
  As4 As 0.75121 0.59076 0.97607 1.00000
  As5 As 0.74008 0.59242 0.30750 1.00000
  As6 As 0.75623 0.59260 0.64430 1.00000
  As7 As 0.24879 0.40924 0.02393 1.00000
  As8 As 0.25992 0.40758 0.69250 1.00000
  As9 As 0.24377 0.40740 0.35570 1.00000
  As10 As 0.75082 0.09048 0.85790 1.00000
  As11 As 0.74768 0.09032 0.19047 1.00000
  As12 As 0.74782 0.09106 0.52420 1.00000
  O1 O 0.74687 0.94675 0.23820 1.00000
  O2 O 0.75160 0.94682 0.90548 1.00000
  O3 O 0.74907 0.94744 0.57191 1.00000
  O4 O 0.25182 0.90625 0.92320 1.00000
  O5 O 0.24804 0.90620 0.25579 1.00000
  O6 O 0.25112 0.90608 0.58953 1.00000
  O7 O 0.03722 0.83633 0.75991 1.00000
  O8 O 0.46664 0.83437 0.75870 1.00000
  O9 O 0.03540 0.83496 0.09200 1.00000
  O10 O 0.03782 0.83527 0.42538 1.00000
  O11 O 0.46462 0.83570 0.09121 1.00000
  O12 O 0.46725 0.83461 0.42529 1.00000
  O13 O 0.52832 0.66528 0.25398 1.00000
  O14 O 0.95797 0.66718 0.26067 1.00000
  O15 O 0.53679 0.66570 0.92610 1.00000
  O16 O 0.53253 0.66009 0.59149 1.00000
  O17 O 0.96650 0.66462 0.92558 1.00000
  O18 O 0.95745 0.67923 0.59825 1.00000
  O19 O 0.75063 0.59395 0.08972 1.00000
  O20 O 0.75123 0.59501 0.75807 1.00000
  O21 O 0.72571 0.59949 0.42117 1.00000
  O22 O 0.24888 0.55288 0.07144 1.00000
  O23 O 0.25127 0.55223 0.73786 1.00000
  O24 O 0.25982 0.55248 0.40017 1.00000
  O25 O 0.75112 0.44712 0.92856 1.00000
  O26 O 0.74018 0.44752 0.59983 1.00000
  O27 O 0.74873 0.44777 0.26214 1.00000
  O28 O 0.24937 0.40605 0.91028 1.00000
  O29 O 0.27429 0.40051 0.57883 1.00000
  O30 O 0.24877 0.40499 0.24193 1.00000
  O31 O 0.04203 0.33282 0.73933 1.00000
  O32 O 0.03350 0.33538 0.07442 1.00000
  O33 O 0.47168 0.33472 0.74602 1.00000
  O34 O 0.46321 0.33430 0.07390 1.00000
  O35 O 0.04255 0.32077 0.40175 1.00000
  O36 O 0.46747 0.33991 0.40851 1.00000
  O37 O 0.53275 0.16539 0.57471 1.00000
  O38 O 0.96218 0.16473 0.57462 1.00000
  O39 O 0.53336 0.16563 0.24130 1.00000
  O40 O 0.53538 0.16430 0.90879 1.00000
  O41 O 0.96460 0.16504 0.90800 1.00000
  O42 O 0.96278 0.16367 0.24009 1.00000
  O43 O 0.74888 0.09392 0.41047 1.00000
  O44 O 0.74818 0.09375 0.07680 1.00000
  O45 O 0.75196 0.09380 0.74421 1.00000
  O46 O 0.25093 0.05256 0.42809 1.00000
  O47 O 0.25313 0.05325 0.76180 1.00000
  O48 O 0.24840 0.05318 0.09452 1.00000

获取直接链接