Sc13Fe3Br16
Alexandria ALEXAlex-ID: agm008403140 · 空间群: Pnnm (#58)
基础信息
化学式
Sc13Fe3Br16
Alex-ID
agm008403140
元素数
3
位点数
64
空间群
Pnnm (#58)
晶系
orthorhombic
体积
1,896.83
ų
晶胞参数 a
8.8000
Å
晶胞参数 b
10.7181
Å
晶胞参数 c
20.1108
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
Sc13Fe3Br16
Sc
26.00 · 40.6%
Fe
6.00 · 9.4%
Br
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0095
eV/atom
形成能
-1.2480
eV/atom
校正后总能量
-348.7976
eV
原始总能量
-348.7976
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
33.9021
总磁矩
0.0847
μB
其他信息
原型 ID
A3B13C16_2_spg58
分解产物
Sc2Br3 Sc4FeBr5 Sc
计算时间
2024-10-30 14:47:02.410549
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: agm008403140).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008403140
data_agm008403140
_cell_length_a 8.80003
_cell_length_b 10.71806
_cell_length_c 20.11077
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1896.83289
_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 0.82069 0.60050 0.40269 1.00000
Sc2 Sc 0.82069 0.39950 0.59731 1.00000
Sc3 Sc 0.67931 0.10050 0.09731 1.00000
Sc4 Sc 0.67931 0.89950 0.90269 1.00000
Sc5 Sc 0.17931 0.39950 0.59731 1.00000
Sc6 Sc 0.17931 0.60050 0.40269 1.00000
Sc7 Sc 0.32069 0.89950 0.90269 1.00000
Sc8 Sc 0.32069 0.10050 0.09731 1.00000
Sc9 Sc 0.81852 0.32658 0.44554 1.00000
Sc10 Sc 0.81852 0.67342 0.55446 1.00000
Sc11 Sc 0.68148 0.82658 0.05446 1.00000
Sc12 Sc 0.68148 0.17342 0.94554 1.00000
Sc13 Sc 0.18148 0.67342 0.55446 1.00000
Sc14 Sc 0.18148 0.32658 0.44554 1.00000
Sc15 Sc 0.31852 0.17342 0.94554 1.00000
Sc16 Sc 0.31852 0.82658 0.05446 1.00000
Sc17 Sc 0.50000 0.30768 0.52714 1.00000
Sc18 Sc 0.50000 0.69232 0.47286 1.00000
Sc19 Sc 0.00000 0.80768 0.97286 1.00000
Sc20 Sc 0.00000 0.19232 0.02714 1.00000
Sc21 Sc 0.50000 0.44581 0.38989 1.00000
Sc22 Sc 0.50000 0.55419 0.61011 1.00000
Sc23 Sc 0.00000 0.94581 0.11011 1.00000
Sc24 Sc 0.00000 0.05419 0.88989 1.00000
Sc25 Sc 0.00000 0.00000 0.50000 1.00000
Sc26 Sc 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.66313 0.50000 0.50000 1.00000
Fe2 Fe 0.83687 0.00000 0.00000 1.00000
Fe3 Fe 0.33687 0.50000 0.50000 1.00000
Fe4 Fe 0.16313 0.00000 0.00000 1.00000
Fe5 Fe 0.00000 0.50000 0.50000 1.00000
Fe6 Fe 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.00000 0.13411 0.38772 1.00000
Br2 Br 0.00000 0.86589 0.61228 1.00000
Br3 Br 0.50000 0.63411 0.11228 1.00000
Br4 Br 0.50000 0.36589 0.88772 1.00000
Br5 Br 0.76545 0.40523 0.31575 1.00000
Br6 Br 0.76545 0.59477 0.68425 1.00000
Br7 Br 0.73455 0.90523 0.18425 1.00000
Br8 Br 0.73455 0.09477 0.81575 1.00000
Br9 Br 0.23455 0.59477 0.68425 1.00000
Br10 Br 0.23455 0.40523 0.31575 1.00000
Br11 Br 0.26545 0.09477 0.81575 1.00000
Br12 Br 0.26545 0.90523 0.18425 1.00000
Br13 Br 0.77223 0.14423 0.55009 1.00000
Br14 Br 0.77223 0.85577 0.44991 1.00000
Br15 Br 0.72777 0.64423 0.94991 1.00000
Br16 Br 0.72777 0.35577 0.05009 1.00000
Br17 Br 0.22777 0.85577 0.44991 1.00000
Br18 Br 0.22777 0.14423 0.55009 1.00000
Br19 Br 0.27223 0.35577 0.05009 1.00000
Br20 Br 0.27223 0.64423 0.94991 1.00000
Br21 Br 0.00000 0.70743 0.30990 1.00000
Br22 Br 0.00000 0.29257 0.69010 1.00000
Br23 Br 0.50000 0.20743 0.19010 1.00000
Br24 Br 0.50000 0.79257 0.80990 1.00000
Br25 Br 0.50000 0.18795 0.40639 1.00000
Br26 Br 0.50000 0.81205 0.59361 1.00000
Br27 Br 0.00000 0.68795 0.09361 1.00000
Br28 Br 0.00000 0.31205 0.90639 1.00000
Br29 Br 0.50000 0.31458 0.66349 1.00000
Br30 Br 0.50000 0.68542 0.33651 1.00000
Br31 Br 0.00000 0.81458 0.83651 1.00000
Br32 Br 0.00000 0.18542 0.16349 1.00000
