Yb6Ti4Al43
Alexandria ALEXAlex-ID: agm005231144 · 空间群: P6_3/mcm (#193)
基础信息
化学式
Yb6Ti4Al43
Alex-ID
agm005231144
元素数
3
位点数
106
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
1,897.72
ų
晶胞参数 a
11.0891
Å
晶胞参数 b
11.0891
Å
晶胞参数 c
17.8200
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
Yb6Ti4Al43
Yb
12.00 · 11.3%
Ti
8.00 · 7.5%
Al
86.00 · 81.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3095
eV/atom
校正后总能量
-436.3985
eV
原始总能量
-436.3985
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0384
eV
费米能级态密度
22.8346
总磁矩
0.0000
μB
其他信息
原型 ID
A4B6C43_0_spg193
分解产物
Yb6Ti4Al43
计算时间
2023-05-18 22:38:52.666030
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: agm005231144).
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 agm005231144
data_agm005231144
_cell_length_a 11.08911
_cell_length_b 11.08911
_cell_length_c 17.82001
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1897.71916
_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
Yb1 Yb 0.53001 0.53001 0.90490 1.00000
Yb2 Yb 0.46999 0.00000 0.90490 1.00000
Yb3 Yb 0.00000 0.46999 0.90490 1.00000
Yb4 Yb 0.46999 0.46999 0.09510 1.00000
Yb5 Yb 0.53001 0.00000 0.09510 1.00000
Yb6 Yb 0.00000 0.53001 0.09510 1.00000
Yb7 Yb 0.46999 0.46999 0.40490 1.00000
Yb8 Yb 0.53001 0.00000 0.40490 1.00000
Yb9 Yb 0.00000 0.53001 0.40490 1.00000
Yb10 Yb 0.53001 0.53001 0.59510 1.00000
Yb11 Yb 0.46999 0.00000 0.59510 1.00000
Yb12 Yb 0.00000 0.46999 0.59510 1.00000
Ti1 Ti 0.72906 0.72906 0.75000 1.00000
Ti2 Ti 0.27094 0.00000 0.75000 1.00000
Ti3 Ti 0.00000 0.27094 0.75000 1.00000
Ti4 Ti 0.27094 0.27094 0.25000 1.00000
Ti5 Ti 0.72906 0.00000 0.25000 1.00000
Ti6 Ti 0.00000 0.72906 0.25000 1.00000
Ti7 Ti 0.00000 0.00000 0.00000 1.00000
Ti8 Ti 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.76521 0.15819 0.83650 1.00000
Al2 Al 0.84181 0.60702 0.83650 1.00000
Al3 Al 0.39298 0.23479 0.83650 1.00000
Al4 Al 0.15819 0.76521 0.83650 1.00000
Al5 Al 0.60702 0.84181 0.83650 1.00000
Al6 Al 0.23479 0.39298 0.83650 1.00000
Al7 Al 0.23479 0.84181 0.16350 1.00000
Al8 Al 0.15819 0.39298 0.16350 1.00000
Al9 Al 0.60702 0.76521 0.16350 1.00000
Al10 Al 0.84181 0.23479 0.16350 1.00000
Al11 Al 0.39298 0.15819 0.16350 1.00000
Al12 Al 0.76521 0.60702 0.16350 1.00000
Al13 Al 0.23479 0.84181 0.33650 1.00000
Al14 Al 0.15819 0.39298 0.33650 1.00000
Al15 Al 0.60702 0.76521 0.33650 1.00000
Al16 Al 0.84181 0.23479 0.33650 1.00000
Al17 Al 0.39298 0.15819 0.33650 1.00000
Al18 Al 0.76521 0.60702 0.33650 1.00000
Al19 Al 0.76521 0.15819 0.66350 1.00000
Al20 Al 0.84181 0.60702 0.66350 1.00000
Al21 Al 0.39298 0.23479 0.66350 1.00000
Al22 Al 0.15819 0.76521 0.66350 1.00000
Al23 Al 0.60702 0.84181 0.66350 1.00000
Al24 Al 0.23479 0.39298 0.66350 1.00000
Al25 Al 0.84496 0.84496 0.88345 1.00000
Al26 Al 0.15504 0.00000 0.88345 1.00000
Al27 Al 0.00000 0.15504 0.88345 1.00000
Al28 Al 0.15504 0.15504 0.11655 1.00000
Al29 Al 0.84496 0.00000 0.11655 1.00000
Al30 Al 0.00000 0.84496 0.11655 1.00000
Al31 Al 0.15504 0.15504 0.38345 1.00000
Al32 Al 0.84496 0.00000 0.38345 1.00000
Al33 Al 0.00000 0.84496 0.38345 1.00000
Al34 Al 0.84496 0.84496 0.61655 1.00000
Al35 Al 0.15504 0.00000 0.61655 1.00000
Al36 Al 0.00000 0.15504 0.61655 1.00000
Al37 Al 0.74711 0.74711 0.47032 1.00000
Al38 Al 0.25289 0.00000 0.47032 1.00000
Al39 Al 0.00000 0.25289 0.47032 1.00000
Al40 Al 0.25289 0.25289 0.52968 1.00000
Al41 Al 0.74711 0.00000 0.52968 1.00000
Al42 Al 0.00000 0.74711 0.52968 1.00000
Al43 Al 0.25289 0.25289 0.97032 1.00000
Al44 Al 0.74711 0.00000 0.97032 1.00000
Al45 Al 0.00000 0.74711 0.97032 1.00000
Al46 Al 0.74711 0.74711 0.02968 1.00000
Al47 Al 0.25289 0.00000 0.02968 1.00000
Al48 Al 0.00000 0.25289 0.02968 1.00000
Al49 Al 0.84969 0.40143 0.75000 1.00000
Al50 Al 0.59857 0.44827 0.75000 1.00000
Al51 Al 0.55173 0.15031 0.75000 1.00000
Al52 Al 0.40143 0.84969 0.75000 1.00000
Al53 Al 0.44827 0.59857 0.75000 1.00000
Al54 Al 0.15031 0.55173 0.75000 1.00000
Al55 Al 0.15031 0.59857 0.25000 1.00000
Al56 Al 0.40143 0.55173 0.25000 1.00000
Al57 Al 0.44827 0.84969 0.25000 1.00000
Al58 Al 0.59857 0.15031 0.25000 1.00000
Al59 Al 0.55173 0.40143 0.25000 1.00000
Al60 Al 0.84969 0.44827 0.25000 1.00000
Al61 Al 0.75283 0.24717 0.00000 1.00000
Al62 Al 0.75283 0.50566 0.00000 1.00000
Al63 Al 0.49434 0.24717 0.00000 1.00000
Al64 Al 0.24717 0.75283 0.00000 1.00000
Al65 Al 0.50566 0.75283 0.00000 1.00000
Al66 Al 0.24717 0.49434 0.00000 1.00000
Al67 Al 0.24717 0.75283 0.50000 1.00000
Al68 Al 0.24717 0.49434 0.50000 1.00000
Al69 Al 0.50566 0.75283 0.50000 1.00000
Al70 Al 0.75283 0.24717 0.50000 1.00000
Al71 Al 0.49434 0.24717 0.50000 1.00000
Al72 Al 0.75283 0.50566 0.50000 1.00000
Al73 Al 0.66667 0.33333 0.87467 1.00000
Al74 Al 0.33333 0.66667 0.87467 1.00000
Al75 Al 0.33333 0.66667 0.12533 1.00000
Al76 Al 0.66667 0.33333 0.12533 1.00000
Al77 Al 0.33333 0.66667 0.37467 1.00000
Al78 Al 0.66667 0.33333 0.37467 1.00000
Al79 Al 0.66667 0.33333 0.62533 1.00000
Al80 Al 0.33333 0.66667 0.62533 1.00000
Al81 Al 0.14686 0.14686 0.75000 1.00000
Al82 Al 0.85314 0.00000 0.75000 1.00000
Al83 Al 0.00000 0.85314 0.75000 1.00000
Al84 Al 0.85314 0.85314 0.25000 1.00000
Al85 Al 0.14686 0.00000 0.25000 1.00000
Al86 Al 0.00000 0.14686 0.25000 1.00000
