导航

HEAS Data Platform · 材料科学计算数据库

Nd3Sm2HoS6

Alexandria ALEX

Alex-ID: agm004611368 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd3Sm2HoS6
Alex-ID
agm004611368
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
275.33
ų
晶胞参数 a
6.9556
Å
晶胞参数 b
6.9556
Å
晶胞参数 c
6.9785
Å
α 角
99.54
°
β 角
99.54
°
γ 角
120.16
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Sm2HoS6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Ho
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-2.3505
eV/atom
校正后总能量
-81.3131
eV
原始总能量
-77.3323
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
5.2276
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

NdHo4S5 Sm4HoS5 Nd2SmS3

计算时间

2022-07-02 08:05:23.586178

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: agm004611368).

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 agm004611368
data_agm004611368
_cell_length_a     6.95558
_cell_length_b     6.95558
_cell_length_c     6.97851
_cell_angle_alpha  99.53893
_cell_angle_beta   99.53893
_cell_angle_gamma  120.16170
_cell_volume       275.32811
_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 0.17002 0.82998 0.50000 1.00000
  Nd2 Nd 0.82998 0.17002 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33307 0.66693 0.00000 1.00000
  Sm2 Sm 0.66693 0.33307 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92034 0.59415 0.76054 1.00000
  S2 S 0.75466 0.75466 0.24229 1.00000
  S3 S 0.07966 0.40585 0.23946 1.00000
  S4 S 0.59415 0.92034 0.76054 1.00000
  S5 S 0.24534 0.24534 0.75771 1.00000
  S6 S 0.40585 0.07966 0.23946 1.00000
获取直接链接