Y3InF10
Alexandria ALEXAlex-ID: agm022696326 · 空间群: P6_3mc (#186)
基础信息
化学式
Y3InF10
Alex-ID
agm022696326
元素数
3
位点数
56
空间群
P6_3mc (#186)
晶系
hexagonal
体积
812.71
ų
晶胞参数 a
8.3136
Å
晶胞参数 b
8.3136
Å
晶胞参数 c
13.5777
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
Y3InF10
Y
12.00 · 21.4%
In
4.00 · 7.1%
F
40.00 · 71.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-4.0913
eV/atom
校正后总能量
-374.5677
eV
原始总能量
-374.5677
eV
电子结构
间接带隙
4.5595
eV
直接带隙
4.5711
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C10_4_spg186
分解产物
Y3InF10
计算时间
2024-12-21 11:49:10
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: agm022696326).
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 agm022696326
data_agm022696326
_cell_length_a 8.31359
_cell_length_b 8.31359
_cell_length_c 13.57774
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 812.71027
_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
Y1 Y 0.65254 0.82627 0.77391 1.00000
Y2 Y 0.17373 0.82627 0.77391 1.00000
Y3 Y 0.34746 0.17373 0.27391 1.00000
Y4 Y 0.17373 0.34746 0.77391 1.00000
Y5 Y 0.82627 0.17373 0.27391 1.00000
Y6 Y 0.82627 0.65254 0.27391 1.00000
Y7 Y 0.98945 0.49473 0.51477 1.00000
Y8 Y 0.50527 0.49473 0.51477 1.00000
Y9 Y 0.01055 0.50527 0.01477 1.00000
Y10 Y 0.50527 0.01055 0.51477 1.00000
Y11 Y 0.49473 0.50527 0.01477 1.00000
Y12 Y 0.49473 0.98945 0.01477 1.00000
In1 In 0.66667 0.33333 0.76720 1.00000
In2 In 0.33333 0.66667 0.26720 1.00000
In3 In 0.00000 0.00000 0.51612 1.00000
In4 In 0.00000 0.00000 0.01612 1.00000
F1 F 0.63511 0.81755 0.95065 1.00000
F2 F 0.18245 0.81755 0.95065 1.00000
F3 F 0.36489 0.18245 0.45065 1.00000
F4 F 0.18245 0.36489 0.95065 1.00000
F5 F 0.81755 0.18245 0.45065 1.00000
F6 F 0.81755 0.63511 0.45065 1.00000
F7 F 0.66667 0.33333 0.55664 1.00000
F8 F 0.33333 0.66667 0.05664 1.00000
F9 F 0.66667 0.33333 0.22920 1.00000
F10 F 0.33333 0.66667 0.72920 1.00000
F11 F 0.44560 0.22280 0.97864 1.00000
F12 F 0.77720 0.22280 0.97864 1.00000
F13 F 0.55440 0.77720 0.47864 1.00000
F14 F 0.77720 0.55440 0.97864 1.00000
F15 F 0.22280 0.77720 0.47864 1.00000
F16 F 0.22280 0.44560 0.47864 1.00000
F17 F 0.21930 0.10965 0.80662 1.00000
F18 F 0.89035 0.10965 0.80662 1.00000
F19 F 0.78070 0.89035 0.30662 1.00000
F20 F 0.89035 0.78070 0.80662 1.00000
F21 F 0.10965 0.89035 0.30662 1.00000
F22 F 0.10965 0.21930 0.30662 1.00000
F23 F 0.33634 0.34156 0.64520 1.00000
F24 F 0.65844 0.99478 0.64520 1.00000
F25 F 0.66366 0.65844 0.14520 1.00000
F26 F 0.33634 0.99478 0.64520 1.00000
F27 F 0.00522 0.66366 0.64520 1.00000
F28 F 0.34156 0.00522 0.14520 1.00000
F29 F 0.65844 0.66366 0.64520 1.00000
F30 F 0.66366 0.00522 0.14520 1.00000
F31 F 0.99478 0.33634 0.14520 1.00000
F32 F 0.34156 0.33634 0.14520 1.00000
F33 F 0.00522 0.34156 0.64520 1.00000
F34 F 0.99478 0.65844 0.14520 1.00000
F35 F 0.04035 0.52018 0.84087 1.00000
F36 F 0.47982 0.52018 0.84087 1.00000
F37 F 0.95965 0.47982 0.34087 1.00000
F38 F 0.47982 0.95965 0.84087 1.00000
F39 F 0.52018 0.47982 0.34087 1.00000
F40 F 0.52018 0.04035 0.34087 1.00000
