Ho14(InCo)3
Alexandria ALEXAlex-ID: agm008229850 · 空间群: P4_2/nmc (#137)
基础信息
化学式
Ho14(InCo)3
Alex-ID
agm008229850
元素数
3
位点数
80
空间群
P4_2/nmc (#137)
晶系
tetragonal
体积
2,090.49
ų
晶胞参数 a
9.4991
Å
晶胞参数 b
9.4991
Å
晶胞参数 c
23.1678
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
Ho14(InCo)3
Ho
56.00 · 70.0%
In
12.00 · 15.0%
Co
12.00 · 15.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2909
eV/atom
校正后总能量
-398.3863
eV
原始总能量
-398.3863
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
57.8626
总磁矩
0.0000
μB
其他信息
原型 ID
A3B3C14_2_spg137
分解产物
Ho14(InCo)3
计算时间
2024-11-14 14:29:23.837531
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: agm008229850).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008229850
data_agm008229850
_cell_length_a 9.49907
_cell_length_b 9.49907
_cell_length_c 23.16783
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2090.48607
_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
Ho1 Ho 0.50000 0.18802 0.22015 1.00000
Ho2 Ho 0.50000 0.30945 0.73377 1.00000
Ho3 Ho 0.50000 0.69055 0.73377 1.00000
Ho4 Ho 0.68473 0.18266 0.35539 1.00000
Ho5 Ho 0.81734 0.68473 0.64461 1.00000
Ho6 Ho 0.18949 0.18949 0.00000 1.00000
Ho7 Ho 0.68266 0.18473 0.85539 1.00000
Ho8 Ho 0.18473 0.68266 0.14461 1.00000
Ho9 Ho 0.00000 0.19055 0.76623 1.00000
Ho10 Ho 0.81198 0.50000 0.77985 1.00000
Ho11 Ho 0.00000 0.00000 0.89503 1.00000
Ho12 Ho 0.31527 0.81734 0.35539 1.00000
Ho13 Ho 0.00000 0.31198 0.27985 1.00000
Ho14 Ho 0.68949 0.68949 0.50000 1.00000
Ho15 Ho 0.00000 0.68802 0.27985 1.00000
Ho16 Ho 0.31051 0.68949 0.50000 1.00000
Ho17 Ho 0.18802 0.50000 0.77985 1.00000
Ho18 Ho 0.68802 0.00000 0.72015 1.00000
Ho19 Ho 0.30119 0.50000 0.94688 1.00000
Ho20 Ho 0.00000 0.50000 0.53582 1.00000
Ho21 Ho 0.19055 0.00000 0.23377 1.00000
Ho22 Ho 0.18266 0.31527 0.64461 1.00000
Ho23 Ho 0.68949 0.31051 0.50000 1.00000
Ho24 Ho 0.30945 0.50000 0.26623 1.00000
Ho25 Ho 0.80119 0.00000 0.55312 1.00000
Ho26 Ho 0.50000 0.50000 0.39503 1.00000
Ho27 Ho 0.19881 0.00000 0.55312 1.00000
Ho28 Ho 0.50000 0.50000 0.60497 1.00000
Ho29 Ho 0.31527 0.18266 0.35539 1.00000
Ho30 Ho 0.68473 0.81734 0.35539 1.00000
Ho31 Ho 0.81527 0.68266 0.14461 1.00000
Ho32 Ho 0.81051 0.81051 0.00000 1.00000
Ho33 Ho 0.00000 0.80945 0.76623 1.00000
Ho34 Ho 0.50000 0.00000 0.46418 1.00000
Ho35 Ho 0.69055 0.50000 0.26623 1.00000
Ho36 Ho 0.00000 0.80119 0.44688 1.00000
Ho37 Ho 0.31734 0.81527 0.85539 1.00000
Ho38 Ho 0.31198 0.00000 0.72015 1.00000
Ho39 Ho 0.18949 0.81051 0.00000 1.00000
Ho40 Ho 0.00000 0.00000 0.10497 1.00000
Ho41 Ho 0.80945 0.00000 0.23377 1.00000
Ho42 Ho 0.68266 0.81527 0.85539 1.00000
Ho43 Ho 0.50000 0.81198 0.22015 1.00000
Ho44 Ho 0.69881 0.50000 0.94688 1.00000
Ho45 Ho 0.81734 0.31527 0.64461 1.00000
Ho46 Ho 0.50000 0.00000 0.96418 1.00000
Ho47 Ho 0.81051 0.18949 0.00000 1.00000
Ho48 Ho 0.50000 0.30119 0.05312 1.00000
Ho49 Ho 0.50000 0.69881 0.05312 1.00000
Ho50 Ho 0.31734 0.18473 0.85539 1.00000
Ho51 Ho 0.31051 0.31051 0.50000 1.00000
Ho52 Ho 0.81527 0.31734 0.14461 1.00000
Ho53 Ho 0.18266 0.68473 0.64461 1.00000
Ho54 Ho 0.00000 0.19881 0.44688 1.00000
Ho55 Ho 0.00000 0.50000 0.03582 1.00000
Ho56 Ho 0.18473 0.31734 0.14461 1.00000
In1 In 0.50000 0.84114 0.60494 1.00000
In2 In 0.00000 0.00000 0.34343 1.00000
In3 In 0.00000 0.65886 0.89506 1.00000
In4 In 0.84114 0.50000 0.39506 1.00000
In5 In 0.50000 0.50000 0.84343 1.00000
In6 In 0.65886 0.00000 0.10494 1.00000
In7 In 0.50000 0.50000 0.15657 1.00000
In8 In 0.15886 0.50000 0.39506 1.00000
In9 In 0.50000 0.15886 0.60494 1.00000
In10 In 0.00000 0.34114 0.89506 1.00000
In11 In 0.00000 0.00000 0.65657 1.00000
In12 In 0.34114 0.00000 0.10494 1.00000
Co1 Co 0.50000 0.00000 0.30150 1.00000
Co2 Co 0.50000 0.00000 0.80150 1.00000
Co3 Co 0.50000 0.28172 0.93853 1.00000
Co4 Co 0.71828 0.50000 0.06147 1.00000
Co5 Co 0.00000 0.78172 0.56147 1.00000
Co6 Co 0.21828 0.00000 0.43853 1.00000
Co7 Co 0.78172 0.00000 0.43853 1.00000
Co8 Co 0.50000 0.71828 0.93853 1.00000
Co9 Co 0.00000 0.50000 0.19850 1.00000
Co10 Co 0.00000 0.21828 0.56147 1.00000
Co11 Co 0.28172 0.50000 0.06147 1.00000
Co12 Co 0.00000 0.50000 0.69850 1.00000
