Li2Cr2P4H3O16

Alexandria ALEX

Alex-ID: agm005233520 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li2Cr2P4H3O16

Alex-ID

agm005233520

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

287.33

Å³

晶胞参数 a

4.9102

晶胞参数 b

7.4752

晶胞参数 c

8.0380

α 角

89.90

β 角

91.25

γ 角

103.06

组成

元素组成（原子分数）

组成信息

化学式

Li2Cr2P4H3O16

2.00 · 7.4%

4.00 · 14.8%

3.00 · 11.1%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0443

eV/atom

形成能

-2.3712

eV/atom

校正后总能量

-197.7878

原始总能量

-182.5252

电子结构

间接带隙

0.0000

直接带隙

0.1189

费米能级态密度

5.5161

总磁矩

4.9814

μB

其他信息

原型 ID

A2B2C3D4E16_14_spg1

分解产物

LiCrP2O7 CrP(H2O3)2 LiP(HO2)2 LiO8 PH3O4

计算时间

2023-05-11 01:35:53.802198

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: agm005233520).

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 agm005233520
data_agm005233520
_cell_length_a     4.91020
_cell_length_b     7.47519
_cell_length_c     8.03798
_cell_angle_alpha  89.89991
_cell_angle_beta   91.25113
_cell_angle_gamma  103.06397
_cell_volume       287.32581
_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 0.36336 0.84404 0.13465 1.00000
  Li2 Li 0.59658 0.15680 0.86904 1.00000
  Cr1 Cr 0.98900 0.49886 0.00116 1.00000
  Cr2 Cr 0.48844 0.00188 0.49877 1.00000
  P1 P 0.10418 0.25581 0.65669 1.00000
  P2 P 0.37115 0.23792 0.15638 1.00000
  P3 P 0.60330 0.75544 0.84064 1.00000
  P4 P 0.87037 0.74661 0.34267 1.00000
  H1 H 0.39495 0.47215 0.50995 1.00000
  H2 H 0.90155 0.50783 0.48434 1.00000
  H3 H 0.94372 0.97625 0.98594 1.00000
  O1 O 0.96631 0.69393 0.17189 1.00000
  O2 O 0.11543 0.85896 0.44319 1.00000
  O3 O 0.18658 0.37964 0.16659 1.00000
  O4 O 0.20736 0.44511 0.56131 1.00000
  O5 O 0.34431 0.67199 0.94445 1.00000
  O6 O 0.52284 0.81597 0.66909 1.00000
  O7 O 0.24026 0.06245 0.05772 1.00000
  O8 O 0.34626 0.15553 0.67485 1.00000
  O9 O 0.63016 0.84806 0.32336 1.00000
  O10 O 0.73943 0.93913 0.94226 1.00000
  O11 O 0.45140 0.19115 0.33516 1.00000
  O12 O 0.63822 0.33126 0.05933 1.00000
  O13 O 0.74595 0.56286 0.44262 1.00000
  O14 O 0.80043 0.62469 0.83178 1.00000
  O15 O 0.86236 0.14305 0.55388 1.00000
  O16 O 0.00264 0.30568 0.82646 1.00000

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