Sc4FeCl5
Alexandria ALEXAlex-ID: agm005262973 · 空间群: P4_2/nnm (#134)
基础信息
化学式
Sc4FeCl5
Alex-ID
agm005262973
元素数
3
位点数
80
空间群
P4_2/nnm (#134)
晶系
tetragonal
体积
1,776.75
ų
晶胞参数 a
10.7147
Å
晶胞参数 b
10.7147
Å
晶胞参数 c
15.4762
Å
α 角
90.00
°
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
Sc4FeCl5
Sc
32.00 · 40.0%
Fe
8.00 · 10.0%
Cl
40.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.8374
eV/atom
校正后总能量
-467.4553
eV
原始总能量
-467.4553
eV
电子结构
间接带隙
0.5255
eV
直接带隙
0.5255
eV
费米能级态密度
-2.0495
总磁矩
0.0000
μB
其他信息
原型 ID
AB4C5_47_spg134
分解产物
Sc4FeCl5
计算时间
2023-02-24 11:07:48.318277
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: agm005262973).
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 agm005262973
data_agm005262973
_cell_length_a 10.71471
_cell_length_b 10.71471
_cell_length_c 15.47620
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1776.74546
_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 0.36636 0.63364 0.09530 1.00000
Sc2 Sc 0.86636 0.86636 0.59530 1.00000
Sc3 Sc 0.13364 0.13364 0.59530 1.00000
Sc4 Sc 0.63364 0.36636 0.09530 1.00000
Sc5 Sc 0.13364 0.86636 0.40470 1.00000
Sc6 Sc 0.63364 0.63364 0.90470 1.00000
Sc7 Sc 0.36636 0.36636 0.90470 1.00000
Sc8 Sc 0.86636 0.13364 0.40470 1.00000
Sc9 Sc 0.38389 0.17366 0.07685 1.00000
Sc10 Sc 0.88389 0.32634 0.57685 1.00000
Sc11 Sc 0.11611 0.67366 0.57685 1.00000
Sc12 Sc 0.61611 0.82634 0.07685 1.00000
Sc13 Sc 0.11611 0.32634 0.42315 1.00000
Sc14 Sc 0.61611 0.17366 0.92315 1.00000
Sc15 Sc 0.38389 0.82634 0.92315 1.00000
Sc16 Sc 0.88389 0.67366 0.42315 1.00000
Sc17 Sc 0.17366 0.38389 0.07685 1.00000
Sc18 Sc 0.32634 0.88389 0.57685 1.00000
Sc19 Sc 0.67366 0.11611 0.57685 1.00000
Sc20 Sc 0.82634 0.61611 0.07685 1.00000
Sc21 Sc 0.32634 0.11611 0.42315 1.00000
Sc22 Sc 0.17366 0.61611 0.92315 1.00000
Sc23 Sc 0.82634 0.38389 0.92315 1.00000
Sc24 Sc 0.67366 0.88389 0.42315 1.00000
Sc25 Sc 0.38683 0.38683 0.22767 1.00000
Sc26 Sc 0.88683 0.11317 0.72767 1.00000
Sc27 Sc 0.11317 0.88683 0.72767 1.00000
Sc28 Sc 0.61317 0.61317 0.22767 1.00000
Sc29 Sc 0.11317 0.11317 0.27233 1.00000
Sc30 Sc 0.61317 0.38683 0.77233 1.00000
Sc31 Sc 0.38683 0.61317 0.77233 1.00000
Sc32 Sc 0.88683 0.88683 0.27233 1.00000
Fe1 Fe 0.39979 0.39979 0.06898 1.00000
Fe2 Fe 0.89979 0.10021 0.56898 1.00000
Fe3 Fe 0.10021 0.89979 0.56898 1.00000
Fe4 Fe 0.60021 0.60021 0.06898 1.00000
Fe5 Fe 0.10021 0.10021 0.43102 1.00000
Fe6 Fe 0.60021 0.39979 0.93102 1.00000
Fe7 Fe 0.39979 0.60021 0.93102 1.00000
Fe8 Fe 0.89979 0.89979 0.43102 1.00000
Cl1 Cl 0.36536 0.13464 0.25000 1.00000
Cl2 Cl 0.86536 0.36536 0.75000 1.00000
Cl3 Cl 0.13464 0.63464 0.75000 1.00000
Cl4 Cl 0.63464 0.86536 0.25000 1.00000
Cl5 Cl 0.13464 0.36536 0.25000 1.00000
Cl6 Cl 0.63464 0.13464 0.75000 1.00000
Cl7 Cl 0.36536 0.86536 0.75000 1.00000
Cl8 Cl 0.86536 0.63464 0.25000 1.00000
Cl9 Cl 0.14538 0.14538 0.08782 1.00000
Cl10 Cl 0.64538 0.35462 0.58782 1.00000
Cl11 Cl 0.35462 0.64538 0.58782 1.00000
Cl12 Cl 0.85462 0.85462 0.08782 1.00000
Cl13 Cl 0.35462 0.35462 0.41218 1.00000
Cl14 Cl 0.85462 0.14538 0.91218 1.00000
Cl15 Cl 0.14538 0.85462 0.91218 1.00000
Cl16 Cl 0.64538 0.64538 0.41218 1.00000
Cl17 Cl 0.12228 0.87772 0.23164 1.00000
Cl18 Cl 0.62228 0.62228 0.73164 1.00000
Cl19 Cl 0.37772 0.37772 0.73164 1.00000
Cl20 Cl 0.87772 0.12228 0.23164 1.00000
Cl21 Cl 0.37772 0.62228 0.26836 1.00000
Cl22 Cl 0.87772 0.87772 0.76836 1.00000
Cl23 Cl 0.12228 0.12228 0.76836 1.00000
Cl24 Cl 0.62228 0.37772 0.26836 1.00000
Cl25 Cl 0.38010 0.89454 0.08618 1.00000
Cl26 Cl 0.88010 0.60546 0.58618 1.00000
Cl27 Cl 0.11990 0.39454 0.58618 1.00000
Cl28 Cl 0.61990 0.10546 0.08618 1.00000
Cl29 Cl 0.11990 0.60546 0.41382 1.00000
Cl30 Cl 0.61990 0.89454 0.91382 1.00000
Cl31 Cl 0.38010 0.10546 0.91382 1.00000
Cl32 Cl 0.88010 0.39454 0.41382 1.00000
Cl33 Cl 0.89454 0.38010 0.08618 1.00000
Cl34 Cl 0.60546 0.88010 0.58618 1.00000
Cl35 Cl 0.39454 0.11990 0.58618 1.00000
Cl36 Cl 0.10546 0.61990 0.08618 1.00000
Cl37 Cl 0.60546 0.11990 0.41382 1.00000
Cl38 Cl 0.89454 0.61990 0.91382 1.00000
Cl39 Cl 0.10546 0.38010 0.91382 1.00000
Cl40 Cl 0.39454 0.88010 0.41382 1.00000
