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CsTm2NpO8

Alexandria ALEX

Alex-ID: agm004906271 · 空间群: Cmmm (#65)

基础信息

化学式
CsTm2NpO8
Alex-ID
agm004906271
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
201.81
ų
晶胞参数 a
5.0989
Å
晶胞参数 b
5.0990
Å
晶胞参数 c
7.7625
Å
α 角
89.98
°
β 角
89.98
°
γ 角
89.67
°

组成

元素组成(原子分数)
组成信息
化学式
CsTm2NpO8
Cs
1.00 · 8.3%
Tm
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1560
eV/atom
形成能
-3.0826
eV/atom
校正后总能量
-99.3966
eV
原始总能量
-93.7783
eV

电子结构

间接带隙
0.2317
eV
直接带隙
0.2341
eV
费米能级态密度
2.8221
总磁矩
-0.0568
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Tm6NpO12 Cs2NpO6 CsNpO4 CsO12

计算时间

2023-01-06 07:29:18.615567

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: agm004906271).

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 agm004906271
data_agm004906271
_cell_length_a     5.09886
_cell_length_b     5.09899
_cell_length_c     7.76251
_cell_angle_alpha  89.97627
_cell_angle_beta   89.97638
_cell_angle_gamma  89.66958
_cell_volume       201.81435
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.49997 0.49997 0.78498 1.00000
  Tm2 Tm 0.50003 0.50003 0.21502 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19063 0.80750 0.18147 1.00000
  O2 O 0.69906 0.70040 0.99989 1.00000
  O3 O 0.80890 0.19204 0.18147 1.00000
  O4 O 0.80937 0.19250 0.81853 1.00000
  O5 O 0.30094 0.29960 0.00011 1.00000
  O6 O 0.19110 0.80796 0.81853 1.00000
  O7 O 0.60476 0.60566 0.49993 1.00000
  O8 O 0.39524 0.39434 0.50007 1.00000
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