Ca2CdH24

Alexandria ALEX

Alex-ID: agm097053610 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2CdH24

Alex-ID

agm097053610

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

266.04

Å³

晶胞参数 a

7.5411

晶胞参数 b

7.1334

晶胞参数 c

8.4900

α 角

105.24

β 角

131.59

γ 角

104.57

组成

元素组成（原子分数）

组成信息

化学式

Ca2CdH24

2.00 · 7.4%

1.00 · 3.7%

24.00 · 88.9%

能量与稳定性

凸包上方能量

0.0753

eV/atom

形成能

-0.1302

eV/atom

校正后总能量

-86.1969

原始总能量

-86.1969

电子结构

间接带隙

1.8418

直接带隙

1.8502

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C24_2_spg1

分解产物

CdH4 CaH10

计算时间

2025-06-14 10:25:55

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: agm097053610).

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 agm097053610
data_agm097053610
_cell_length_a     7.54114
_cell_length_b     7.13338
_cell_length_c     8.49001
_cell_angle_alpha  105.23700
_cell_angle_beta   131.58525
_cell_angle_gamma  104.57163
_cell_volume       266.03744
_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 0.19393 0.63915 0.27177 1.00000
  Ca2 Ca 0.51566 0.47136 0.66850 1.00000
  Cd1 Cd 0.89576 0.00670 0.88256 1.00000
  H1 H 0.68493 0.40247 0.50502 1.00000
  H2 H 0.25082 0.33422 0.25167 1.00000
  H3 H 0.74594 0.06473 0.12324 1.00000
  H4 H 0.24484 0.82418 0.91323 1.00000
  H5 H 0.36817 0.06757 0.56150 1.00000
  H6 H 0.46635 0.95778 0.29990 1.00000
  H7 H 0.43140 0.25281 0.07746 1.00000
  H8 H 0.65941 0.66134 0.05051 1.00000
  H9 H 0.19609 0.24734 0.67791 1.00000
  H10 H 0.95257 0.74767 0.46630 1.00000
  H11 H 0.99307 0.77232 0.02225 1.00000
  H12 H 0.30235 0.49285 0.06719 1.00000
  H13 H 0.81248 0.42955 0.63681 1.00000
  H14 H 0.24567 0.60119 0.54656 1.00000
  H15 H 0.85091 0.20006 0.20666 1.00000
  H16 H 0.25519 0.77498 0.83144 1.00000
  H17 H 0.23890 0.01456 0.41397 1.00000
  H18 H 0.59732 0.98440 0.43281 1.00000
  H19 H 0.52793 0.29253 0.07104 1.00000
  H20 H 0.58366 0.71679 0.98930 1.00000
  H21 H 0.11160 0.28883 0.59893 1.00000
  H22 H 0.88856 0.80862 0.47611 1.00000
  H23 H 0.71429 0.37405 0.93462 1.00000
  H24 H 0.27218 0.57192 0.02273 1.00000

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