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Sc2FeF8

Alexandria ALEX

Alex-ID: agm005997497 · 空间群: P-3m1 (#164)

基础信息

化学式
Sc2FeF8
Alex-ID
agm005997497
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
156.48
ų
晶胞参数 a
4.1553
Å
晶胞参数 b
6.5943
Å
晶胞参数 c
6.5946
Å
α 角
120.00
°
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
Sc2FeF8
Sc
2.00 · 18.2%
Fe
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1390
eV/atom
形成能
-3.7483
eV/atom
校正后总能量
-73.7210
eV
原始总能量
-70.9880
eV

电子结构

间接带隙
3.6688
eV
直接带隙
3.7546
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C8_577_spg164

分解产物

FeF2 ScF3

计算时间

2023-10-17 01:13:15.216281

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: agm005997497).

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 agm005997497
data_agm005997497
_cell_length_a     4.15531
_cell_length_b     6.59427
_cell_length_c     6.59457
_cell_angle_alpha  120.00429
_cell_angle_beta   90.00088
_cell_angle_gamma  90.00124
_cell_volume       156.48318
_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
  Sc1 Sc 0.24691 0.33335 0.66670 1.00000
  Sc2 Sc 0.75309 0.66665 0.33328 1.00000
  Fe1 Fe 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25592 0.66665 0.33327 1.00000
  F2 F 0.74408 0.33335 0.66671 1.00000
  F3 F 0.76199 0.83584 0.16262 1.00000
  F4 F 0.23800 0.16267 0.32681 1.00000
  F5 F 0.23803 0.67325 0.83587 1.00000
  F6 F 0.23801 0.16416 0.83737 1.00000
  F7 F 0.76201 0.83733 0.67317 1.00000
  F8 F 0.76197 0.32675 0.16411 1.00000
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