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Ca4Zr3Np4

Alexandria ALEX

Alex-ID: agm009352818 · 空间群: P1 (#1)

基础信息

化学式
Ca4Zr3Np4
Alex-ID
agm009352818
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
312.14
ų
晶胞参数 a
3.5261
Å
晶胞参数 b
7.7318
Å
晶胞参数 c
11.8566
Å
α 角
101.07
°
β 角
99.18
°
γ 角
92.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Zr3Np4
Ca
4.00 · 36.4%
Zr
3.00 · 27.3%
Np
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2746
eV/atom
形成能
0.2746
eV/atom
校正后总能量
-82.3949
eV
原始总能量
-82.3949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
20.3958
总磁矩
4.6360
μB

其他信息

原型 ID

A3B4C4_563_spg1

分解产物

Ca Zr Np

计算时间

2024-03-10 11:58:31.861931

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: agm009352818).

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 agm009352818
data_agm009352818
_cell_length_a     3.52609
_cell_length_b     7.73177
_cell_length_c     11.85659
_cell_angle_alpha  101.07140
_cell_angle_beta   99.17771
_cell_angle_gamma  92.74007
_cell_volume       312.14018
_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 0.75044 0.91417 0.63075 1.00000
  Ca2 Ca 0.20832 0.06493 0.35384 1.00000
  Ca3 Ca 0.22888 0.58561 0.37438 1.00000
  Ca4 Ca 0.98310 0.40196 0.63002 1.00000
  Zr1 Zr 0.41568 0.19180 0.87237 1.00000
  Zr2 Zr 0.54664 0.72771 0.13833 1.00000
  Zr3 Zr 0.00140 0.00751 0.04639 1.00000
  Np1 Np 0.62990 0.31974 0.15928 1.00000
  Np2 Np 0.82539 0.58013 0.88870 1.00000
  Np3 Np 0.08111 0.42632 0.04881 1.00000
  Np4 Np 0.32915 0.78011 0.85730 1.00000
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