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Ca3(NpAu)2

Alexandria ALEX

Alex-ID: agm010118367 · 空间群: C2/m (#12)

基础信息

化学式
Ca3(NpAu)2
Alex-ID
agm010118367
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
195.95
ų
晶胞参数 a
6.9265
Å
晶胞参数 b
6.9265
Å
晶胞参数 c
9.5089
Å
α 角
61.04
°
β 角
61.04
°
γ 角
29.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(NpAu)2
Ca
3.00 · 42.9%
Np
2.00 · 28.6%
Au
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.3966
eV/atom
形成能
-0.1183
eV/atom
校正后总能量
-39.2703
eV
原始总能量
-39.2703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
11.0494
总磁矩
2.6977
μB

其他信息

原型 ID

A2B2C3_94_spg12

分解产物

Ca3Au2 Np

计算时间

2024-06-28 23:49:36.790227

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: agm010118367).

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 agm010118367
data_agm010118367
_cell_length_a     6.92655
_cell_length_b     6.92655
_cell_length_c     9.50886
_cell_angle_alpha  61.04276
_cell_angle_beta   61.04276
_cell_angle_gamma  29.75451
_cell_volume       195.95140
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.60326 0.60326 0.57014 1.00000
  Ca3 Ca 0.39674 0.39674 0.42986 1.00000
  Np1 Np 0.79354 0.79354 0.90404 1.00000
  Np2 Np 0.20646 0.20646 0.09596 1.00000
  Au1 Au 0.81506 0.81506 0.24526 1.00000
  Au2 Au 0.18494 0.18494 0.75474 1.00000
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