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CeTm(ZrNp2)2

Alexandria ALEX

Alex-ID: agm013312355 · 空间群: P-1 (#2)

基础信息

化学式
CeTm(ZrNp2)2
Alex-ID
agm013312355
元素数
4
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
189.09
ų
晶胞参数 a
5.7140
Å
晶胞参数 b
6.7076
Å
晶胞参数 c
7.6255
Å
α 角
50.59
°
β 角
60.06
°
γ 角
60.72
°

组成

元素组成(原子分数)
组成信息
化学式
CeTm(ZrNp2)2
Ce
1.00 · 12.5%
Tm
1.00 · 12.5%
Zr
2.00 · 25.0%
Np
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.3505
eV/atom
形成能
0.3497
eV/atom
校正后总能量
-76.4670
eV
原始总能量
-76.4670
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
19.1176
总磁矩
2.5366
μB

其他信息

原型 ID

ABC2D4_444_spg22

分解产物

TmZr5 Ce Tm Np

计算时间

2024-06-02 06:53:40.393779

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: agm013312355).

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 agm013312355
data_agm013312355
_cell_length_a     5.71405
_cell_length_b     6.70756
_cell_length_c     7.62546
_cell_angle_alpha  50.58877
_cell_angle_beta   60.06067
_cell_angle_gamma  60.71935
_cell_volume       189.08730
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.96165 0.76920 0.75971 1.00000
  Np2 Np 0.03835 0.23080 0.24029 1.00000
  Np3 Np 0.43561 0.85973 0.21791 1.00000
  Np4 Np 0.56439 0.14027 0.78209 1.00000
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