LiCoCSO7

Alexandria ALEX

Alex-ID: agm005239991 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

LiCoCSO7

Alex-ID

agm005239991

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

300.10

Å³

晶胞参数 a

6.4270

晶胞参数 b

5.4453

晶胞参数 c

8.5900

α 角

86.63

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiCoCSO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0688

eV/atom

形成能

-1.8523

eV/atom

校正后总能量

-154.9428

原始总能量

-140.0358

电子结构

间接带隙

0.7716

直接带隙

0.7974

费米能级态密度

-0.4124

总磁矩

7.9943

μB

其他信息

原型 ID

ABCDE7_37_spg4

分解产物

Li2Co(SO4)2 CO2 CoSO4 CoCO3 LiO8

计算时间

2023-05-09 02:00:21.638428

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: agm005239991).

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 agm005239991
data_agm005239991
_cell_length_a     6.42700
_cell_length_b     5.44527
_cell_length_c     8.58997
_cell_angle_alpha  86.63106
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.10178
_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 0.57257 0.75309 0.82320 1.00000
  Li2 Li 0.07257 0.24691 0.17680 1.00000
  Co1 Co 0.74641 0.20896 0.65136 1.00000
  Co2 Co 0.24641 0.79104 0.34864 1.00000
  C1 C 0.75473 0.25653 0.93577 1.00000
  C2 C 0.25473 0.74347 0.06423 1.00000
  S1 S 0.23432 0.26792 0.56224 1.00000
  S2 S 0.73432 0.73208 0.43776 1.00000
  O1 O 0.30574 0.70866 0.92748 1.00000
  O2 O 0.73419 0.04158 0.87770 1.00000
  O3 O 0.72382 0.43800 0.82884 1.00000
  O4 O 0.05137 0.19635 0.66080 1.00000
  O5 O 0.41972 0.18603 0.65085 1.00000
  O6 O 0.72022 0.85208 0.59059 1.00000
  O7 O 0.23477 0.53932 0.52881 1.00000
  O8 O 0.73477 0.46068 0.47119 1.00000
  O9 O 0.22022 0.14792 0.40941 1.00000
  O10 O 0.91972 0.81397 0.34915 1.00000
  O11 O 0.55137 0.80365 0.33920 1.00000
  O12 O 0.22382 0.56200 0.17116 1.00000
  O13 O 0.23419 0.95842 0.12230 1.00000
  O14 O 0.80574 0.29134 0.07252 1.00000

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