Li24MnCr11O36

Alexandria ALEX

Alex-ID: agm005288608 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li24MnCr11O36

Alex-ID

agm005288608

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

634.02

Å³

晶胞参数 a

5.0650

晶胞参数 b

9.7467

晶胞参数 c

13.2364

α 角

88.68

β 角

100.60

γ 角

99.21

组成

元素组成（原子分数）

组成信息

化学式

Li24MnCr11O36

24.00 · 33.3%

1.00 · 1.4%

11.00 · 15.3%

36.00 · 50.0%

能量与稳定性

凸包上方能量

0.0799

eV/atom

形成能

-2.2239

eV/atom

校正后总能量

-499.5725

原始总能量

-450.4662

电子结构

间接带隙

1.0091

直接带隙

1.0253

费米能级态密度

-0.0554

总磁矩

24.9999

μB

其他信息

原型 ID

AB11C24D36_3_spg5

分解产物

Li3CrO4 LiCrO2 Li24Mn11CrO36

计算时间

2024-10-18 12:40:38

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: agm005288608).

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 agm005288608
data_agm005288608
_cell_length_a     5.06502
_cell_length_b     9.74673
_cell_length_c     13.23639
_cell_angle_alpha  88.68405
_cell_angle_beta   100.59514
_cell_angle_gamma  99.20610
_cell_volume       634.01747
_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 0.72965 0.99877 0.94066 1.00000
  Li2 Li 0.67290 0.49721 0.83263 1.00000
  Li3 Li 0.21710 0.49829 0.94071 1.00000
  Li4 Li 0.41375 0.74732 0.83272 1.00000
  Li5 Li 0.60780 0.00214 0.72568 1.00000
  Li6 Li 0.17302 0.99793 0.83239 1.00000
  Li7 Li 0.91407 0.24731 0.83301 1.00000
  Li8 Li 0.11088 0.50103 0.72606 1.00000
  Li9 Li 0.55788 0.49846 0.60824 1.00000
  Li10 Li 0.05719 0.99844 0.60840 1.00000
  Li11 Li 0.49371 0.00337 0.50134 1.00000
  Li12 Li 0.25306 0.25325 0.50118 1.00000
  Li13 Li 0.99481 0.50286 0.50152 1.00000
  Li14 Li 0.75316 0.75336 0.50102 1.00000
  Li15 Li 0.94413 0.00248 0.39497 1.00000
  Li16 Li 0.44401 0.50236 0.39479 1.00000
  Li17 Li 0.88491 0.50235 0.27217 1.00000
  Li18 Li 0.08266 0.75050 0.16505 1.00000
  Li19 Li 0.38581 0.00278 0.27216 1.00000
  Li20 Li 0.83444 0.99933 0.16645 1.00000
  Li21 Li 0.58357 0.25049 0.16688 1.00000
  Li22 Li 0.78710 0.50029 0.06128 1.00000
  Li23 Li 0.33176 0.50124 0.16619 1.00000
  Li24 Li 0.27596 0.99663 0.06177 1.00000
  Mn1 Mn 0.97770 0.74687 0.94641 1.00000
  Cr1 Cr 0.47989 0.24616 0.94945 1.00000
  Cr2 Cr 0.35687 0.24791 0.72412 1.00000
  Cr3 Cr 0.31099 0.75279 0.61003 1.00000
  Cr4 Cr 0.85703 0.74721 0.72391 1.00000
  Cr5 Cr 0.81050 0.25256 0.61012 1.00000
  Cr6 Cr 0.18663 0.75454 0.38433 1.00000
  Cr7 Cr 0.13717 0.25215 0.28087 1.00000
  Cr8 Cr 0.68719 0.25462 0.38471 1.00000
  Cr9 Cr 0.63669 0.75234 0.28078 1.00000
  Cr10 Cr 0.02995 0.24876 0.05329 1.00000
  Cr11 Cr 0.53003 0.74882 0.05384 1.00000
  O1 O 0.84514 0.36047 0.95561 1.00000
  O2 O 0.62415 0.63759 0.95394 1.00000
  O3 O 0.11655 0.13485 0.95546 1.00000
  O4 O 0.81840 0.86152 0.83403 1.00000
  O5 O 0.33626 0.85866 0.95476 1.00000
  O6 O 0.52688 0.13258 0.83599 1.00000
  O7 O 0.31884 0.36116 0.83379 1.00000
  O8 O 0.51159 0.63737 0.71565 1.00000
  O9 O 0.02912 0.63201 0.83590 1.00000
  O10 O 0.45355 0.13958 0.61873 1.00000
  O11 O 0.01100 0.13732 0.71548 1.00000
  O12 O 0.21390 0.86088 0.71564 1.00000
  O13 O 0.15643 0.36315 0.61870 1.00000
  O14 O 0.71391 0.36100 0.71544 1.00000
  O15 O 0.95374 0.63938 0.61904 1.00000
  O16 O 0.34837 0.63951 0.50046 1.00000
  O17 O 0.14046 0.86776 0.49840 1.00000
  O18 O 0.65676 0.86317 0.61889 1.00000
  O19 O 0.32179 0.14026 0.37846 1.00000
  O20 O 0.84843 0.13945 0.50032 1.00000
  O21 O 0.64052 0.36794 0.49827 1.00000
  O22 O 0.05054 0.36607 0.37871 1.00000
  O23 O 0.27820 0.63859 0.28862 1.00000
  O24 O 0.82131 0.64018 0.37808 1.00000
  O25 O 0.77826 0.13872 0.28854 1.00000
  O26 O 0.00544 0.86555 0.28695 1.00000
  O27 O 0.55021 0.86604 0.37853 1.00000
  O28 O 0.97846 0.36373 0.16695 1.00000
  O29 O 0.50592 0.36537 0.28670 1.00000
  O30 O 0.68558 0.63679 0.16651 1.00000
  O31 O 0.47943 0.86424 0.16674 1.00000
  O32 O 0.66119 0.13537 0.04737 1.00000
  O33 O 0.18862 0.13728 0.16715 1.00000
  O34 O 0.88835 0.86218 0.04773 1.00000
  O35 O 0.38894 0.36229 0.04545 1.00000
  O36 O 0.16267 0.63542 0.04849 1.00000

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