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Ca3Ce2NpAs6

Alexandria ALEX

Alex-ID: agm034992580 · 空间群: C2/m (#12)

基础信息

化学式
Ca3Ce2NpAs6
Alex-ID
agm034992580
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
317.33
ų
晶胞参数 a
9.3939
Å
晶胞参数 b
9.3939
Å
晶胞参数 c
8.4324
Å
α 角
77.03
°
β 角
102.97
°
γ 角
154.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Ce2NpAs6
Ca
3.00 · 25.0%
Ce
2.00 · 16.7%
Np
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-1.1575
eV/atom
校正后总能量
-72.6015
eV
原始总能量
-72.6015
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
11.5307
总磁矩
3.2968
μB

其他信息

原型 ID

AB2C3D6_562_spg12

分解产物

CaCeAs2 CaNpAs2

计算时间

2025-02-06 22:44:38

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: agm034992580).

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 agm034992580
data_agm034992580
_cell_length_a     9.39388
_cell_length_b     9.39388
_cell_length_c     8.43239
_cell_angle_alpha  77.03076
_cell_angle_beta   102.96924
_cell_angle_gamma  154.00898
_cell_volume       317.32650
_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 0.83404 0.16596 0.16491 1.00000
  Ca3 Ca 0.16596 0.83404 0.83509 1.00000
  Ce1 Ce 0.16760 0.83240 0.32525 1.00000
  Ce2 Ce 0.83240 0.16760 0.67475 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33546 0.66454 0.43171 1.00000
  As2 As 0.33353 0.66647 0.90713 1.00000
  As3 As 0.66454 0.33546 0.56829 1.00000
  As4 As 0.99622 0.00378 0.72904 1.00000
  As5 As 0.00378 0.99622 0.27096 1.00000
  As6 As 0.66647 0.33353 0.09287 1.00000
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