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CaAc(CePt2)2

Alexandria ALEX

Alex-ID: agm004850482 · 空间群: Fmm2 (#42)

基础信息

化学式
CaAc(CePt2)2
Alex-ID
agm004850482
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
203.39
ų
晶胞参数 a
5.9152
Å
晶胞参数 b
5.9152
Å
晶胞参数 c
7.3219
Å
α 角
116.62
°
β 角
116.62
°
γ 角
83.72
°

组成

元素组成(原子分数)
组成信息
化学式
CaAc(CePt2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Ce
2.00 · 25.0%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
-0.9508
eV/atom
校正后总能量
-49.9369
eV
原始总能量
-49.9369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
12.9676
总磁矩
1.3289
μB

其他信息

原型 ID

ABC2D4_400_spg23

分解产物

CaCe2Pt3 AcPt

计算时间

2022-07-18 01:29:47.641151

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: agm004850482).

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 agm004850482
data_agm004850482
_cell_length_a     5.91515
_cell_length_b     5.91515
_cell_length_c     7.32189
_cell_angle_alpha  116.62440
_cell_angle_beta   116.62440
_cell_angle_gamma  83.71739
_cell_volume       203.39309
_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 0.50025 0.50025 1.00000 1.00000
  Ac1 Ac 0.91930 0.91930 1.00000 1.00000
  Ce1 Ce 0.16608 0.66608 0.50000 1.00000
  Ce2 Ce 0.66608 0.16608 0.50000 1.00000
  Pt1 Pt 0.01704 0.40319 0.00000 1.00000
  Pt2 Pt 0.40319 0.01704 0.00000 1.00000
  Pt3 Pt 0.17531 0.17531 0.52525 1.00000
  Pt4 Pt 0.65006 0.65006 0.47475 1.00000
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