Sc8Co17P14
Alexandria ALEXAlex-ID: agm017120972 · 空间群: I4cm (#108)
基础信息
化学式
Sc8Co17P14
Alex-ID
agm017120972
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
996.91
ų
晶胞参数 a
11.6730
Å
晶胞参数 b
11.6730
Å
晶胞参数 c
11.6730
Å
α 角
126.38
°
β 角
126.38
°
γ 角
79.27
°
组成
元素组成（原子分数）
组成信息
化学式
Sc8Co17P14
Sc
16.00 · 20.5%
Co
34.00 · 43.6%
P
28.00 · 35.9%
能量与稳定性
凸包上方能量
0.0313
eV/atom
形成能
-0.9716
eV/atom
校正后总能量
-570.7764
eV
原始总能量
-570.7763
eV
电子结构
间接带隙
0.0017
eV
直接带隙
0.0017
eV
费米能级态密度
53.0010
总磁矩
0.0301
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
Sc2Co4P3 Sc5Co19P12 ScP
计算时间
2024-08-04 18:15:09.394488
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: agm017120972).
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 agm017120972
data_agm017120972
_cell_length_a 11.67305
_cell_length_b 11.67305
_cell_length_c 11.67305
_cell_angle_alpha 126.37522
_cell_angle_beta 126.37522
_cell_angle_gamma 79.27231
_cell_volume 996.90702
_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 0.55180 0.59870 0.50000 1.00000
Sc2 Sc 0.09870 0.05180 0.50000 1.00000
Sc3 Sc 0.05180 0.55180 0.95310 1.00000
Sc4 Sc 0.59870 0.09870 0.04690 1.00000
Sc5 Sc 0.82962 0.82962 0.00000 1.00000
Sc6 Sc 0.32962 0.32962 0.00000 1.00000
Sc7 Sc 0.82314 0.32314 0.50000 1.00000
Sc8 Sc 0.32314 0.82314 0.50000 1.00000
Sc9 Sc 0.81992 0.56307 0.23808 1.00000
Sc10 Sc 0.32499 0.58184 0.76192 1.00000
Sc11 Sc 0.58184 0.81992 0.25685 1.00000
Sc12 Sc 0.82499 0.06307 0.74315 1.00000
Sc13 Sc 0.56307 0.32499 0.74315 1.00000
Sc14 Sc 0.31992 0.08184 0.25685 1.00000
Sc15 Sc 0.06307 0.31992 0.23808 1.00000
Sc16 Sc 0.08184 0.82499 0.76192 1.00000
Co1 Co 0.14937 0.83946 0.21179 1.00000
Co2 Co 0.62767 0.93758 0.78821 1.00000
Co3 Co 0.93758 0.14937 0.30991 1.00000
Co4 Co 0.12767 0.33946 0.69009 1.00000
Co5 Co 0.83946 0.62767 0.69009 1.00000
Co6 Co 0.64937 0.43758 0.30991 1.00000
Co7 Co 0.33946 0.64937 0.21179 1.00000
Co8 Co 0.43758 0.12767 0.78821 1.00000
Co9 Co 0.32128 0.58115 0.50000 1.00000
Co10 Co 0.08115 0.82128 0.50000 1.00000
Co11 Co 0.82128 0.32128 0.74014 1.00000
Co12 Co 0.58115 0.08115 0.25986 1.00000
Co13 Co 0.57741 0.83493 0.50000 1.00000
Co14 Co 0.33493 0.07741 0.50000 1.00000
Co15 Co 0.07741 0.57741 0.74248 1.00000
Co16 Co 0.83493 0.33493 0.25752 1.00000
Co17 Co 0.22483 0.28185 0.50000 1.00000
Co18 Co 0.78185 0.72483 0.50000 1.00000
Co19 Co 0.72483 0.22483 0.94298 1.00000
Co20 Co 0.28185 0.78185 0.05702 1.00000
Co21 Co 0.81640 0.56700 0.98732 1.00000
Co22 Co 0.57968 0.82908 0.01268 1.00000
Co23 Co 0.82908 0.81640 0.24940 1.00000
Co24 Co 0.07968 0.06700 0.75060 1.00000
Co25 Co 0.56700 0.57968 0.75060 1.00000
Co26 Co 0.31640 0.32908 0.24940 1.00000
Co27 Co 0.06700 0.31640 0.98732 1.00000
Co28 Co 0.32908 0.07968 0.01268 1.00000
Co29 Co 0.82581 0.06349 0.50000 1.00000
Co30 Co 0.56349 0.32581 0.50000 1.00000
Co31 Co 0.32581 0.82581 0.76232 1.00000
Co32 Co 0.06349 0.56349 0.23768 1.00000
Co33 Co 0.99774 0.99774 0.00000 1.00000
Co34 Co 0.49774 0.49774 0.00000 1.00000
P1 P 0.75488 0.52084 0.73812 1.00000
P2 P 0.78271 0.01676 0.26188 1.00000
P3 P 0.01676 0.75488 0.23405 1.00000
P4 P 0.28271 0.02084 0.76595 1.00000
P5 P 0.52084 0.78271 0.76595 1.00000
P6 P 0.25488 0.51676 0.23405 1.00000
P7 P 0.02084 0.25488 0.73812 1.00000
P8 P 0.51676 0.28271 0.26188 1.00000
P9 P 0.05246 0.78411 0.94804 1.00000
P10 P 0.83607 0.10441 0.05196 1.00000
P11 P 0.10441 0.05246 0.26834 1.00000
P12 P 0.33607 0.28411 0.73166 1.00000
P13 P 0.78411 0.83607 0.73166 1.00000
P14 P 0.55246 0.60441 0.26834 1.00000
P15 P 0.28411 0.55246 0.94804 1.00000
P16 P 0.60441 0.33607 0.05196 1.00000
P17 P 0.62363 0.62363 0.00000 1.00000
P18 P 0.12363 0.12363 0.00000 1.00000
P19 P 0.05084 0.38857 0.50000 1.00000
P20 P 0.88857 0.55084 0.50000 1.00000
P21 P 0.55084 0.05084 0.66228 1.00000
P22 P 0.38857 0.88857 0.33772 1.00000
P23 P 0.62932 0.12932 0.50000 1.00000
P24 P 0.12932 0.62932 0.50000 1.00000
P25 P 0.36633 0.38393 0.50000 1.00000
P26 P 0.88393 0.86633 0.50000 1.00000
P27 P 0.86633 0.36633 0.98240 1.00000
P28 P 0.38393 0.88393 0.01760 1.00000
