Hf14Cu51
Alexandria ALEXAlex-ID: agm005233400 · 空间群: P-6 (#174)
基础信息
化学式
Hf14Cu51
Alex-ID
agm005233400
元素数
2
位点数
65
空间群
P-6 (#174)
晶系
hexagonal
体积
902.02
ų
晶胞参数 a
11.2066
Å
晶胞参数 b
11.2066
Å
晶胞参数 c
8.2934
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Hf14Cu51
Hf
14.00 · 21.5%
Cu
51.00 · 78.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.1131
eV/atom
校正后总能量
-358.8543
eV
原始总能量
-358.8542
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
32.8497
总磁矩
0.0004
μB
其他信息
原型 ID
A14B51_0_spg174
分解产物
Hf14Cu51
计算时间
2023-03-17 06:59:15.485838
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: agm005233400).
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 agm005233400
data_agm005233400
_cell_length_a 11.20663
_cell_length_b 11.20663
_cell_length_c 8.29341
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 902.01522
_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
Hf1 Hf 0.00000 0.00000 0.31221 1.00000
Hf2 Hf 0.00000 0.00000 0.68779 1.00000
Hf3 Hf 0.38417 0.26835 0.00000 1.00000
Hf4 Hf 0.73165 0.11582 0.00000 1.00000
Hf5 Hf 0.88418 0.61583 0.00000 1.00000
Hf6 Hf 0.60497 0.71753 0.00000 1.00000
Hf7 Hf 0.28247 0.88744 0.00000 1.00000
Hf8 Hf 0.11256 0.39503 0.00000 1.00000
Hf9 Hf 0.14311 0.67479 0.50000 1.00000
Hf10 Hf 0.32521 0.46832 0.50000 1.00000
Hf11 Hf 0.53168 0.85689 0.50000 1.00000
Hf12 Hf 0.85514 0.32930 0.50000 1.00000
Hf13 Hf 0.67070 0.52584 0.50000 1.00000
Hf14 Hf 0.47416 0.14486 0.50000 1.00000
Cu1 Cu 0.23674 0.18053 0.50000 1.00000
Cu2 Cu 0.81947 0.05621 0.50000 1.00000
Cu3 Cu 0.94379 0.76326 0.50000 1.00000
Cu4 Cu 0.75877 0.81733 0.50000 1.00000
Cu5 Cu 0.18267 0.94144 0.50000 1.00000
Cu6 Cu 0.05856 0.24123 0.50000 1.00000
Cu7 Cu 0.27160 0.07572 0.24459 1.00000
Cu8 Cu 0.92428 0.19588 0.24459 1.00000
Cu9 Cu 0.80412 0.72840 0.24459 1.00000
Cu10 Cu 0.74089 0.92639 0.22870 1.00000
Cu11 Cu 0.07361 0.81450 0.22870 1.00000
Cu12 Cu 0.18550 0.25911 0.22870 1.00000
Cu13 Cu 0.74089 0.92639 0.77130 1.00000
Cu14 Cu 0.07361 0.81450 0.77130 1.00000
Cu15 Cu 0.18550 0.25911 0.77130 1.00000
Cu16 Cu 0.27160 0.07572 0.75541 1.00000
Cu17 Cu 0.92428 0.19588 0.75541 1.00000
Cu18 Cu 0.80412 0.72840 0.75541 1.00000
Cu19 Cu 0.33333 0.66667 0.00000 1.00000
Cu20 Cu 0.66667 0.33333 0.00000 1.00000
Cu21 Cu 0.43481 0.33271 0.33027 1.00000
Cu22 Cu 0.66729 0.10210 0.33027 1.00000
Cu23 Cu 0.89790 0.56519 0.33027 1.00000
Cu24 Cu 0.55862 0.66167 0.33105 1.00000
Cu25 Cu 0.33833 0.89695 0.33105 1.00000
Cu26 Cu 0.10305 0.44138 0.33105 1.00000
Cu27 Cu 0.55862 0.66167 0.66895 1.00000
Cu28 Cu 0.33833 0.89695 0.66895 1.00000
Cu29 Cu 0.10305 0.44138 0.66895 1.00000
Cu30 Cu 0.43481 0.33271 0.66973 1.00000
Cu31 Cu 0.66729 0.10210 0.66973 1.00000
Cu32 Cu 0.89790 0.56519 0.66973 1.00000
Cu33 Cu 0.33333 0.66667 0.29514 1.00000
Cu34 Cu 0.66667 0.33333 0.29437 1.00000
Cu35 Cu 0.66667 0.33333 0.70563 1.00000
Cu36 Cu 0.33333 0.66667 0.70486 1.00000
Cu37 Cu 0.11600 0.62594 0.15211 1.00000
Cu38 Cu 0.37406 0.49006 0.15211 1.00000
Cu39 Cu 0.50994 0.88400 0.15211 1.00000
Cu40 Cu 0.88468 0.38328 0.15172 1.00000
Cu41 Cu 0.61672 0.50140 0.15172 1.00000
Cu42 Cu 0.49860 0.11532 0.15172 1.00000
Cu43 Cu 0.88468 0.38328 0.84828 1.00000
Cu44 Cu 0.61672 0.50140 0.84828 1.00000
Cu45 Cu 0.49860 0.11532 0.84828 1.00000
Cu46 Cu 0.11600 0.62594 0.84789 1.00000
Cu47 Cu 0.37406 0.49006 0.84789 1.00000
Cu48 Cu 0.50994 0.88400 0.84789 1.00000
Cu49 Cu 0.13014 0.00960 0.00000 1.00000
Cu50 Cu 0.99040 0.12054 0.00000 1.00000
Cu51 Cu 0.87946 0.86986 0.00000 1.00000
