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Nd2SmTmS6

Alexandria ALEX

Alex-ID: agm004960232 · 空间群: R3 (#146)

基础信息

化学式
Nd2SmTmS6
Alex-ID
agm004960232
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
270.19
ų
晶胞参数 a
7.0792
Å
晶胞参数 b
7.0791
Å
晶胞参数 c
7.4480
Å
α 角
61.62
°
β 角
61.62
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2SmTmS6
Nd
2.00 · 20.0%
Sm
1.00 · 10.0%
Tm
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-2.4229
eV/atom
校正后总能量
-67.7333
eV
原始总能量
-63.7525
eV

电子结构

间接带隙
2.4616
eV
直接带隙
2.6014
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Nd(TmS2)3 NdSmS3 Nd2S3

计算时间

2022-08-03 00:33:23.502710

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: agm004960232).

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 agm004960232
data_agm004960232
_cell_length_a     7.07919
_cell_length_b     7.07905
_cell_length_c     7.44800
_cell_angle_alpha  61.61819
_cell_angle_beta   61.61904
_cell_angle_gamma  59.99424
_cell_volume       270.18808
_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 0.52282 0.52278 0.43166 1.00000
  Nd2 Nd 0.02044 0.02050 0.93860 1.00000
  Sm1 Sm 0.81420 0.81424 0.55729 1.00000
  Tm1 Tm 0.31747 0.31738 0.04771 1.00000
  S1 S 0.60234 0.20526 0.25452 1.00000
  S2 S 0.20519 0.93787 0.25447 1.00000
  S3 S 0.93794 0.60236 0.25456 1.00000
  S4 S 0.42503 0.70031 0.75876 1.00000
  S5 S 0.70034 0.11578 0.75879 1.00000
  S6 S 0.11582 0.42511 0.75884 1.00000
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