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Cs2NpTe4Pd

Alexandria ALEX

Alex-ID: agm004770397 · 空间群: Fddd (#70)

基础信息

化学式
Cs2NpTe4Pd
Alex-ID
agm004770397
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
702.49
ų
晶胞参数 a
7.0457
Å
晶胞参数 b
7.3850
Å
晶胞参数 c
15.7603
Å
α 角
83.88
°
β 角
77.08
°
γ 角
61.51
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2NpTe4Pd
Cs
4.00 · 25.0%
Np
2.00 · 12.5%
Te
8.00 · 50.0%
Pd
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2211
eV/atom
形成能
-0.5660
eV/atom
校正后总能量
-73.8816
eV
原始总能量
-73.8816
eV

电子结构

间接带隙
0.0035
eV
直接带隙
0.0494
eV
费米能级态密度
16.8321
总磁矩
5.9172
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Cs2NpTe3 Cs2Te4Pd3 Cs2(NpTe2)3 Cs2Te3

计算时间

2022-07-19 12:12:39.718733

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: agm004770397).

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 agm004770397
data_agm004770397
_cell_length_a     7.04568
_cell_length_b     7.38496
_cell_length_c     15.76029
_cell_angle_alpha  83.87899
_cell_angle_beta   77.08375
_cell_angle_gamma  61.50844
_cell_volume       702.48763
_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 0.17640 0.00000 0.64720 1.00000
  Cs2 Cs 0.82360 1.00000 0.35280 1.00000
  Cs3 Cs 0.57360 0.50000 0.85280 1.00000
  Cs4 Cs 0.92640 0.50000 0.14720 1.00000
  Np1 Np 0.75000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.29760 0.83484 0.12170 1.00000
  Te2 Te 0.25414 0.16516 0.87830 1.00000
  Te3 Te 0.86756 0.83484 0.87830 1.00000
  Te4 Te 0.58070 0.16516 0.12170 1.00000
  Te5 Te 0.45240 0.66516 0.37830 1.00000
  Te6 Te 0.49586 0.33484 0.62170 1.00000
  Te7 Te 0.88244 0.66516 0.62170 1.00000
  Te8 Te 0.16930 0.33484 0.37830 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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