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SmVF7

Alexandria ALEX

Alex-ID: agm024124254 · 空间群: P2_1 (#4)

基础信息

化学式
SmVF7
Alex-ID
agm024124254
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
277.99
ų
晶胞参数 a
5.7092
Å
晶胞参数 b
5.9879
Å
晶胞参数 c
8.3978
Å
α 角
75.54
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmVF7
Sm
2.00 · 11.1%
V
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
-3.6967
eV/atom
校正后总能量
-114.1126
eV
原始总能量
-110.7486
eV

电子结构

间接带隙
2.0272
eV
直接带隙
2.0424
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

SmVF7

计算时间

2024-09-13 16:39:03.893445

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: agm024124254).

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 agm024124254
data_agm024124254
_cell_length_a     5.70918
_cell_length_b     5.98787
_cell_length_c     8.39779
_cell_angle_alpha  75.54071
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.99233
_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 0.70121 0.85514 0.20176 1.00000
  Sm2 Sm 0.20121 0.14486 0.79824 1.00000
  V1 V 0.70485 0.67689 0.72519 1.00000
  V2 V 0.20485 0.32311 0.27481 1.00000
  F1 F 0.93353 0.02008 0.99333 1.00000
  F2 F 0.43353 0.97992 0.00667 1.00000
  F3 F 0.45145 0.54249 0.26295 1.00000
  F4 F 0.95145 0.45751 0.73705 1.00000
  F5 F 0.98142 0.56698 0.25607 1.00000
  F6 F 0.48142 0.43302 0.74393 1.00000
  F7 F 0.95705 0.10370 0.29581 1.00000
  F8 F 0.45705 0.89630 0.70419 1.00000
  F9 F 0.70259 0.71878 0.49887 1.00000
  F10 F 0.20259 0.28122 0.50113 1.00000
  F11 F 0.70983 0.63026 0.94619 1.00000
  F12 F 0.20983 0.36974 0.05381 1.00000
  F13 F 0.43442 0.08502 0.30110 1.00000
  F14 F 0.93442 0.91498 0.69890 1.00000
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