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Na3Pm(SmS3)2

Alexandria ALEX

Alex-ID: agm024471978 · 空间群: C2/m (#12)

基础信息

化学式
Na3Pm(SmS3)2
Alex-ID
agm024471978
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
290.24
ų
晶胞参数 a
9.1531
Å
晶胞参数 b
9.1531
Å
晶胞参数 c
8.1875
Å
α 角
76.90
°
β 角
76.90
°
γ 角
25.79
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Pm(SmS3)2
Na
3.00 · 25.0%
Pm
1.00 · 8.3%
Sm
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-2.1445
eV/atom
校正后总能量
-68.6532
eV
原始总能量
-64.6724
eV

电子结构

间接带隙
2.2164
eV
直接带隙
2.3846
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Na4Pm3SmS8 Na4PmSm3S8

计算时间

2024-11-15 21:54:44.845301

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: agm024471978).

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 agm024471978
data_agm024471978
_cell_length_a     9.15306
_cell_length_b     9.15306
_cell_length_c     8.18747
_cell_angle_alpha  76.90328
_cell_angle_beta   76.90328
_cell_angle_gamma  25.78840
_cell_volume       290.24058
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16665 0.16665 0.16653 1.00000
  Na3 Na 0.83335 0.83335 0.83347 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.16681 0.16681 0.66603 1.00000
  Sm2 Sm 0.83319 0.83319 0.33397 1.00000
  S1 S 0.66289 0.66289 0.90508 1.00000
  S2 S 0.32900 0.32900 0.57296 1.00000
  S3 S 0.33711 0.33711 0.09492 1.00000
  S4 S 0.99552 0.99552 0.24089 1.00000
  S5 S 0.00448 0.00448 0.75911 1.00000
  S6 S 0.67100 0.67100 0.42704 1.00000
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