导航

HEAS Data Platform · 材料科学计算数据库

Ca3(PAu)4

Alexandria ALEX

Alex-ID: agm008945604 · 空间群: Immm (#71)

基础信息

化学式
Ca3(PAu)4
Alex-ID
agm008945604
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
226.34
ų
晶胞参数 a
12.9855
Å
晶胞参数 b
12.9855
Å
晶胞参数 c
12.9855
Å
α 角
161.13
°
β 角
161.35
°
γ 角
26.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(PAu)4
Ca
3.00 · 27.3%
P
4.00 · 36.4%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1028
eV/atom
形成能
-0.6409
eV/atom
校正后总能量
-47.8053
eV
原始总能量
-47.8053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0577
eV
费米能级态密度
2.9585
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

PAu CaPAu

计算时间

2024-06-24 11:27:57.123665

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: agm008945604).

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 agm008945604
data_agm008945604
_cell_length_a     12.98550
_cell_length_b     12.98550
_cell_length_c     12.98550
_cell_angle_alpha  161.12922
_cell_angle_beta   161.35480
_cell_angle_gamma  26.64952
_cell_volume       226.33571
_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 0.14702 0.14702 0.00000 1.00000
  Ca2 Ca 0.85298 0.85298 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  P1 P 0.68708 0.68708 0.00000 1.00000
  P2 P 0.54458 0.04458 0.50000 1.00000
  P3 P 0.45542 0.95542 0.50000 1.00000
  P4 P 0.31292 0.31292 0.00000 1.00000
  Au1 Au 0.74091 0.24091 0.50000 1.00000
  Au2 Au 0.40871 0.40871 0.00000 1.00000
  Au3 Au 0.59129 0.59129 0.00000 1.00000
  Au4 Au 0.25909 0.75909 0.50000 1.00000
获取直接链接