CaCe2(H4Os)3

Alexandria ALEX

Alex-ID: agm006672014 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

CaCe2(H4Os)3

Alex-ID

agm006672014

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

173.42

Å³

晶胞参数 a

6.1445

晶胞参数 b

6.1445

晶胞参数 c

6.1445

α 角

62.57

β 角

62.57

γ 角

62.57

组成

元素组成（原子分数）

组成信息

化学式

CaCe2(H4Os)3

1.00 · 5.6%

2.00 · 11.1%

12.00 · 66.7%

3.00 · 16.7%

能量与稳定性

凸包上方能量

0.2445

eV/atom

形成能

-0.2700

eV/atom

校正后总能量

-91.2953

原始总能量

-91.2952

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

14.7935

总磁矩

3.6407

μB

其他信息

原型 ID

AB2C3D12_142_spg5

分解产物

Ca2H6Os CeH5Os CeH3 Os

计算时间

2024-01-27 06:04:39.731866

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: agm006672014).

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 agm006672014
data_agm006672014
_cell_length_a     6.14451
_cell_length_b     6.14451
_cell_length_c     6.14451
_cell_angle_alpha  62.56637
_cell_angle_beta   62.56637
_cell_angle_gamma  62.56637
_cell_volume       173.41579
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.61207 0.61207 0.61207 1.00000
  Ce2 Ce 0.38793 0.38793 0.38793 1.00000
  H1 H 0.30090 0.30090 0.84775 1.00000
  H2 H 0.86564 0.86564 0.42562 1.00000
  H3 H 0.86564 0.42562 0.86564 1.00000
  H4 H 0.30090 0.84775 0.30090 1.00000
  H5 H 0.42562 0.86564 0.86564 1.00000
  H6 H 0.84775 0.30090 0.30090 1.00000
  H7 H 0.69910 0.69910 0.15225 1.00000
  H8 H 0.13436 0.13436 0.57438 1.00000
  H9 H 0.13436 0.57438 0.13436 1.00000
  H10 H 0.69910 0.15225 0.69910 1.00000
  H11 H 0.57438 0.13436 0.13436 1.00000
  H12 H 0.15225 0.69910 0.69910 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000

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