Sc(FeSi)6
Alexandria ALEXAlex-ID: agm024600846 · 空间群: Cmcm (#63)
基础信息
化学式
Sc(FeSi)6
Alex-ID
agm024600846
元素数
3
位点数
52
空间群
Cmcm (#63)
晶系
orthorhombic
体积
635.45
ų
晶胞参数 a
17.3347
Å
晶胞参数 b
17.3347
Å
晶胞参数 c
4.8915
Å
α 角
90.00
°
β 角
90.00
°
γ 角
154.38
°
组成
元素组成（原子分数）
组成信息
化学式
Sc(FeSi)6
Sc
4.00 · 7.7%
Fe
24.00 · 46.2%
Si
24.00 · 46.2%
能量与稳定性
凸包上方能量
0.0759
eV/atom
形成能
-0.4997
eV/atom
校正后总能量
-384.5695
eV
原始总能量
-384.5695
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
38.5522
总磁矩
23.7053
μB
其他信息
原型 ID
AB6C6_18_spg63
分解产物
Sc(FeSi)2 FeSi
计算时间
2024-09-13 13:04:14.980779
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: agm024600846).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024600846
data_agm024600846
_cell_length_a 17.33470
_cell_length_b 17.33470
_cell_length_c 4.89147
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 154.38476
_cell_volume 635.45196
_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 0.18870 0.81130 0.25000 1.00000
Sc2 Sc 0.81130 0.18870 0.75000 1.00000
Sc3 Sc 0.93741 0.06259 0.25000 1.00000
Sc4 Sc 0.06259 0.93741 0.75000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
Fe3 Fe 0.00000 0.50000 0.50000 1.00000
Fe4 Fe 0.50000 0.00000 0.50000 1.00000
Fe5 Fe 0.24992 0.24992 0.00000 1.00000
Fe6 Fe 0.24992 0.24992 0.50000 1.00000
Fe7 Fe 0.75008 0.75008 0.00000 1.00000
Fe8 Fe 0.75008 0.75008 0.50000 1.00000
Fe9 Fe 0.06136 0.43638 0.25000 1.00000
Fe10 Fe 0.43638 0.06136 0.75000 1.00000
Fe11 Fe 0.93864 0.56362 0.75000 1.00000
Fe12 Fe 0.56362 0.93864 0.25000 1.00000
Fe13 Fe 0.81285 0.68782 0.25000 1.00000
Fe14 Fe 0.68782 0.81285 0.75000 1.00000
Fe15 Fe 0.18715 0.31218 0.75000 1.00000
Fe16 Fe 0.31218 0.18715 0.25000 1.00000
Fe17 Fe 0.12485 0.37474 0.00029 1.00000
Fe18 Fe 0.37474 0.12485 0.99971 1.00000
Fe19 Fe 0.12485 0.37474 0.49971 1.00000
Fe20 Fe 0.37474 0.12485 0.50029 1.00000
Fe21 Fe 0.87515 0.62526 0.99971 1.00000
Fe22 Fe 0.62526 0.87515 0.00029 1.00000
Fe23 Fe 0.87515 0.62526 0.50029 1.00000
Fe24 Fe 0.62526 0.87515 0.49971 1.00000
Si1 Si 0.76925 0.23075 0.25000 1.00000
Si2 Si 0.23075 0.76925 0.75000 1.00000
Si3 Si 0.27269 0.72731 0.25000 1.00000
Si4 Si 0.72731 0.27269 0.75000 1.00000
Si5 Si 0.85405 0.14595 0.25000 1.00000
Si6 Si 0.14595 0.85405 0.75000 1.00000
Si7 Si 0.35447 0.64553 0.25000 1.00000
Si8 Si 0.64553 0.35447 0.75000 1.00000
Si9 Si 0.10457 0.89543 0.25000 1.00000
Si10 Si 0.89543 0.10457 0.75000 1.00000
Si11 Si 0.60430 0.39570 0.25000 1.00000
Si12 Si 0.39570 0.60430 0.75000 1.00000
Si13 Si 0.52076 0.47924 0.25000 1.00000
Si14 Si 0.47924 0.52076 0.75000 1.00000
Si15 Si 0.02077 0.97923 0.25000 1.00000
Si16 Si 0.97923 0.02077 0.75000 1.00000
Si17 Si 0.53358 0.15899 0.25000 1.00000
Si18 Si 0.15899 0.53358 0.75000 1.00000
Si19 Si 0.46642 0.84101 0.75000 1.00000
Si20 Si 0.84101 0.46642 0.25000 1.00000
Si21 Si 0.28398 0.40892 0.25000 1.00000
Si22 Si 0.40892 0.28398 0.75000 1.00000
Si23 Si 0.71602 0.59108 0.75000 1.00000
Si24 Si 0.59108 0.71602 0.25000 1.00000
