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Ca8NpPt4

Alexandria ALEX

Alex-ID: agm098069005 · 空间群: P1 (#1)

基础信息

化学式
Ca8NpPt4
Alex-ID
agm098069005
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
372.93
ų
晶胞参数 a
5.7431
Å
晶胞参数 b
7.6294
Å
晶胞参数 c
9.5800
Å
α 角
116.78
°
β 角
93.80
°
γ 角
92.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ca8NpPt4
Ca
8.00 · 61.5%
Np
1.00 · 7.7%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1857
eV/atom
形成能
-0.5242
eV/atom
校正后总能量
-60.1238
eV
原始总能量
-60.1238
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
15.2642
总磁矩
4.8757
μB

其他信息

原型 ID

AB4C8_1394_spg1

分解产物

Ca3Pt2 Ca7Pt3 Np

计算时间

2025-06-20 18:59:49

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: agm098069005).

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 agm098069005
data_agm098069005
_cell_length_a     5.74309
_cell_length_b     7.62936
_cell_length_c     9.57997
_cell_angle_alpha  116.77576
_cell_angle_beta   93.80304
_cell_angle_gamma  92.01086
_cell_volume       372.92864
_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 0.84189 0.02183 0.27798 1.00000
  Ca2 Ca 0.96727 0.23150 0.76449 1.00000
  Ca3 Ca 0.65073 0.71926 0.44251 1.00000
  Ca4 Ca 0.73146 0.68671 0.84909 1.00000
  Ca5 Ca 0.08417 0.44359 0.26512 1.00000
  Ca6 Ca 0.39090 0.26149 0.52185 1.00000
  Ca7 Ca 0.27191 0.74205 0.09795 1.00000
  Ca8 Ca 0.19196 0.77725 0.69234 1.00000
  Np1 Np 0.54106 0.19221 0.01218 1.00000
  Pt1 Pt 0.03808 0.05780 0.99661 1.00000
  Pt2 Pt 0.16833 0.87773 0.44063 1.00000
  Pt3 Pt 0.73700 0.56904 0.09539 1.00000
  Pt4 Pt 0.88524 0.41952 0.54387 1.00000
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