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SmMnF7

Alexandria ALEX

Alex-ID: agm024148208 · 空间群: P2_1 (#4)

基础信息

化学式
SmMnF7
Alex-ID
agm024148208
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
262.18
ų
晶胞参数 a
5.9763
Å
晶胞参数 b
5.5324
Å
晶胞参数 c
8.1007
Å
α 角
90.00
°
β 角
101.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmMnF7
Sm
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.3813
eV/atom
校正后总能量
-108.5380
eV
原始总能量
-105.1763
eV

电子结构

间接带隙
2.3651
eV
直接带隙
2.3651
eV
费米能级态密度
0.0000
总磁矩
5.9079
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

SmMnF7

计算时间

2024-12-18 01:23:44

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: agm024148208).

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 agm024148208
data_agm024148208
_cell_length_a     5.97634
_cell_length_b     5.53243
_cell_length_c     8.10069
_cell_angle_alpha  90.00000
_cell_angle_beta   101.79391
_cell_angle_gamma  90.00000
_cell_volume       262.18415
_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
  Sm1 Sm 0.16442 0.29959 0.18905 1.00000
  Sm2 Sm 0.83558 0.79959 0.81095 1.00000
  Mn1 Mn 0.30636 0.28723 0.72123 1.00000
  Mn2 Mn 0.69364 0.78723 0.27877 1.00000
  F1 F 0.92783 0.13222 0.97093 1.00000
  F2 F 0.07217 0.63222 0.02907 1.00000
  F3 F 0.45565 0.57713 0.27908 1.00000
  F4 F 0.54435 0.07713 0.72092 1.00000
  F5 F 0.48906 0.04250 0.26258 1.00000
  F6 F 0.51094 0.54250 0.73742 1.00000
  F7 F 0.93875 0.99258 0.28909 1.00000
  F8 F 0.06125 0.49258 0.71091 1.00000
  F9 F 0.26112 0.29807 0.48983 1.00000
  F10 F 0.73888 0.79807 0.51017 1.00000
  F11 F 0.36078 0.27205 0.95319 1.00000
  F12 F 0.63922 0.77205 0.04681 1.00000
  F13 F 0.88510 0.52239 0.29457 1.00000
  F14 F 0.11490 0.02239 0.70543 1.00000
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