导航

HEAS Data Platform · 材料科学计算数据库

NdHoSe2S

Alexandria ALEX

Alex-ID: agm024763060 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
NdHoSe2S
Alex-ID
agm024763060
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
258.10
ų
晶胞参数 a
6.8991
Å
晶胞参数 b
6.8991
Å
晶胞参数 c
9.6415
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.78
°

组成

元素组成（原子分数）
组成信息
化学式
NdHoSe2S
Nd
2.00 · 20.0%
Ho
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1102
eV/atom
校正后总能量
-62.0116
eV
原始总能量
-60.6846
eV

电子结构

间接带隙
0.5430
eV
直接带隙
1.0277
eV
费米能级态密度
-0.0099
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_24_spg63

分解产物

Ho2SeS2 Nd2Se3

计算时间

2024-12-09 20:08:03

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: agm024763060).

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 agm024763060
data_agm024763060
_cell_length_a     6.89909
_cell_length_b     6.89909
_cell_length_c     9.64148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.77601
_cell_volume       258.10437
_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
  Nd1 Nd 0.23662 0.76338 0.25000 1.00000
  Nd2 Nd 0.76338 0.23662 0.75000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.85474 0.14526 0.06366 1.00000
  Se2 Se 0.14526 0.85474 0.93634 1.00000
  Se3 Se 0.14526 0.85474 0.56366 1.00000
  Se4 Se 0.85474 0.14526 0.43634 1.00000
  S1 S 0.58867 0.41133 0.25000 1.00000
  S2 S 0.41133 0.58867 0.75000 1.00000
获取直接链接