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Ca2In2PdAu

Alexandria ALEX

Alex-ID: agm045190050 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Ca2In2PdAu
Alex-ID
agm045190050
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
284.98
ų
晶胞参数 a
4.4900
Å
晶胞参数 b
7.3095
Å
晶胞参数 c
8.6833
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2In2PdAu
Ca
4.00 · 33.3%
In
4.00 · 33.3%
Pd
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-0.6836
eV/atom
校正后总能量
-44.2303
eV
原始总能量
-44.2303
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7530
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_282_spg26

分解产物

Ca3In3PdAu2 CaInPd

计算时间

2025-01-20 12:45:51

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: agm045190050).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm045190050
data_agm045190050
_cell_length_a     4.48998
_cell_length_b     7.30954
_cell_length_c     8.68328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.98240
_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 0.46579 0.43026 1.00000
  Ca2 Ca 0.00000 0.96579 0.56974 1.00000
  Ca3 Ca 0.50000 0.53592 0.07006 1.00000
  Ca4 Ca 0.50000 0.03592 0.92994 1.00000
  In1 In 0.00000 0.34806 0.80242 1.00000
  In2 In 0.00000 0.84806 0.19758 1.00000
  In3 In 0.50000 0.64382 0.68269 1.00000
  In4 In 0.50000 0.14382 0.31731 1.00000
  Pd1 Pd 0.50000 0.76415 0.37683 1.00000
  Pd2 Pd 0.50000 0.26415 0.62317 1.00000
  Au1 Au 0.00000 0.24224 0.11982 1.00000
  Au2 Au 0.00000 0.74224 0.88018 1.00000
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