Ca2As3Pd

Alexandria ALEX

Alex-ID: agm005697398 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ca2As3Pd

Alex-ID

agm005697398

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

552.18

Å³

晶胞参数 a

8.2350

晶胞参数 b

9.1081

晶胞参数 c

9.2234

α 角

78.36

β 角

63.49

γ 角

63.12

组成

元素组成（原子分数）

组成信息

化学式

Ca2As3Pd

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0794

eV/atom

形成能

-0.7922

eV/atom

校正后总能量

-111.5955

原始总能量

-111.5955

电子结构

间接带隙

0.0000

直接带隙

0.0479

费米能级态密度

7.3878

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_281_spg70

分解产物

Ca5(AsPd)6 CaAs As2Pd

计算时间

2023-08-07 06:54:24.133485

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: agm005697398).

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 agm005697398
data_agm005697398
_cell_length_a     8.23502
_cell_length_b     9.10811
_cell_length_c     9.22340
_cell_angle_alpha  78.35697
_cell_angle_beta   63.48576
_cell_angle_gamma  63.12337
_cell_volume       552.17569
_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 0.87111 0.50000 0.25779 1.00000
  Ca2 Ca 0.12111 1.00000 0.75779 1.00000
  Ca3 Ca 0.87889 0.00000 0.24221 1.00000
  Ca4 Ca 0.62889 0.50000 0.74221 1.00000
  Ca5 Ca 0.38364 0.00000 0.23273 1.00000
  Ca6 Ca 0.61636 1.00000 0.76727 1.00000
  Ca7 Ca 0.36636 0.50000 0.26727 1.00000
  Ca8 Ca 0.13364 0.50000 0.73273 1.00000
  As1 As 0.36229 0.81195 0.00246 1.00000
  As2 As 0.17670 0.18805 0.99754 1.00000
  As3 As 0.82576 0.81195 0.99754 1.00000
  As4 As 0.63525 0.18805 0.00246 1.00000
  As5 As 0.38771 0.68805 0.49754 1.00000
  As6 As 0.57330 0.31195 0.50246 1.00000
  As7 As 0.92424 0.68805 0.50246 1.00000
  As8 As 0.44265 0.11469 0.50000 1.00000
  As9 As 0.69265 0.61469 0.00000 1.00000
  As10 As 0.30735 0.38531 1.00000 1.00000
  As11 As 0.05735 0.88531 0.50000 1.00000
  As12 As 0.11475 0.31195 0.49754 1.00000
  Pd1 Pd 0.59342 0.81316 0.50000 1.00000
  Pd2 Pd 0.15658 0.68684 1.00000 1.00000
  Pd3 Pd 0.90658 0.18684 0.50000 1.00000
  Pd4 Pd 0.84342 0.31316 0.00000 1.00000

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