Ca3CdP

Alexandria ALEX

Alex-ID: agm003132012 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ca3CdP

Alex-ID

agm003132012

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

605.40

Å³

晶胞参数 a

13.0937

晶胞参数 b

9.4707

晶胞参数 c

9.4707

α 角

86.50

β 角

125.92

γ 角

54.08

组成

元素组成（原子分数）

组成信息

化学式

Ca3CdP

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1867

eV/atom

形成能

-0.5304

eV/atom

校正后总能量

-59.9662

原始总能量

-59.9662

电子结构

间接带隙

0.0000

直接带隙

0.0455

费米能级态密度

11.6990

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1227_spg15

分解产物

Ca5P3 Ca5Cd3 CaCd

计算时间

2016-03-02 16:09:59

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: agm003132012).

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 agm003132012
data_agm003132012
_cell_length_a     13.09366
_cell_length_b     9.47072
_cell_length_c     9.47072
_cell_angle_alpha  86.49755
_cell_angle_beta   125.92467
_cell_angle_gamma  54.07533
_cell_volume       605.40038
_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
  P1 P 0.75000 0.20475 0.70475 1.00000
  P2 P 0.25000 0.79525 0.29525 1.00000
  P3 P 0.75000 0.50765 0.00765 1.00000
  P4 P 0.25000 0.49235 0.99235 1.00000
  Ca1 Ca 0.49449 0.20106 0.44795 1.00000
  Ca2 Ca 0.00551 0.94795 0.70106 1.00000
  Ca3 Ca 0.50551 0.79894 0.55205 1.00000
  Ca4 Ca 0.99449 0.05205 0.29894 1.00000
  Ca5 Ca 0.98692 0.23872 0.95894 1.00000
  Ca6 Ca 0.51308 0.45894 0.73872 1.00000
  Ca7 Ca 0.01308 0.76128 0.04106 1.00000
  Ca8 Ca 0.48692 0.54106 0.26128 1.00000
  Ca9 Ca 0.62830 0.90000 0.93714 1.00000
  Ca10 Ca 0.87170 0.43714 0.40000 1.00000
  Ca11 Ca 0.37170 0.10000 0.06286 1.00000
  Ca12 Ca 0.12830 0.56286 0.60000 1.00000
  Cd1 Cd 0.15577 0.31906 0.36547 1.00000
  Cd2 Cd 0.34423 0.86547 0.81906 1.00000
  Cd3 Cd 0.84423 0.68094 0.63453 1.00000
  Cd4 Cd 0.65577 0.13453 0.18094 1.00000

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