导航

HEAS Data Platform · 材料科学计算数据库

CsRbNpTe3

Alexandria ALEX

Alex-ID: agm059362002 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsRbNpTe3
Alex-ID
agm059362002
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
519.84
ų
晶胞参数 a
9.0264
Å
晶胞参数 b
4.6573
Å
晶胞参数 c
12.4027
Å
α 角
90.00
°
β 角
94.43
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsRbNpTe3
Cs
2.00 · 16.7%
Rb
2.00 · 16.7%
Np
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0003
eV/atom
形成能
-0.8960
eV/atom
校正后总能量
-59.1310
eV
原始总能量
-59.1310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
15.7920
总磁矩
5.9994
μB

其他信息

原型 ID

ABCD3_47_spg11

分解产物

Cs3Rb(NpTe3)2 Rb2NpTe3

计算时间

2025-01-06 22:17:01

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: agm059362002).

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 agm059362002
data_agm059362002
_cell_length_a     9.02643
_cell_length_b     4.65733
_cell_length_c     12.40273
_cell_angle_alpha  90.00000
_cell_angle_beta   94.42543
_cell_angle_gamma  90.00000
_cell_volume       519.84400
_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 0.24510 0.75000 0.98141 1.00000
  Cs2 Cs 0.75490 0.25000 0.01859 1.00000
  Rb1 Rb 0.91996 0.75000 0.35249 1.00000
  Rb2 Rb 0.08004 0.25000 0.64751 1.00000
  Np1 Np 0.58375 0.75000 0.65735 1.00000
  Np2 Np 0.41625 0.25000 0.34265 1.00000
  Te1 Te 0.45308 0.25000 0.78257 1.00000
  Te2 Te 0.54692 0.75000 0.21743 1.00000
  Te3 Te 0.86540 0.75000 0.79409 1.00000
  Te4 Te 0.13460 0.25000 0.20591 1.00000
  Te5 Te 0.69220 0.25000 0.51297 1.00000
  Te6 Te 0.30780 0.75000 0.48703 1.00000
获取直接链接