LiYH2Se2O7
Alexandria ALEXAlex-ID: agm006312972 · 空间群: P2/c (#13)
基础信息
化学式
LiYH2Se2O7
Alex-ID
agm006312972
元素数
5
位点数
104
空间群
P2/c (#13)
晶系
monoclinic
体积
1,561.96
ų
晶胞参数 a
16.4428
Å
晶胞参数 b
5.8741
Å
晶胞参数 c
18.0462
Å
α 角
90.00
°
β 角
116.35
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
LiYH2Se2O7
Li
8.00 · 7.7%
Y
8.00 · 7.7%
H
16.00 · 15.4%
Se
16.00 · 15.4%
O
56.00 · 53.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.0239
eV/atom
校正后总能量
-662.8468
eV
原始总能量
-623.5186
eV
电子结构
间接带隙
4.4900
eV
直接带隙
4.5806
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D2E7_13_spg13
分解产物
LiYH2Se2O7
计算时间
2025-02-19 22:06:40
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: agm006312972).
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 agm006312972
data_agm006312972
_cell_length_a 16.44277
_cell_length_b 5.87411
_cell_length_c 18.04622
_cell_angle_alpha 90.00000
_cell_angle_beta 116.34746
_cell_angle_gamma 90.00000
_cell_volume 1561.95708
_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
Li1 Li 0.32969 0.71494 0.27865 1.00000
Li2 Li 0.17031 0.71494 0.72135 1.00000
Li3 Li 0.67031 0.28506 0.72135 1.00000
Li4 Li 0.82969 0.28506 0.27865 1.00000
Li5 Li 0.94425 0.79469 0.30946 1.00000
Li6 Li 0.55575 0.79469 0.69054 1.00000
Li7 Li 0.05575 0.20531 0.69054 1.00000
Li8 Li 0.44425 0.20531 0.30946 1.00000
Y1 Y 0.25000 0.60205 0.00000 1.00000
Y2 Y 0.75000 0.39795 0.00000 1.00000
Y3 Y 0.12716 0.00492 0.25625 1.00000
Y4 Y 0.37284 0.00492 0.74375 1.00000
Y5 Y 0.87284 0.99508 0.74375 1.00000
Y6 Y 0.62716 0.99508 0.25625 1.00000
Y7 Y 0.00000 0.50000 0.50000 1.00000
Y8 Y 0.50000 0.50000 0.50000 1.00000
H1 H 0.84270 0.03528 0.17420 1.00000
H2 H 0.65730 0.03528 0.82580 1.00000
H3 H 0.15730 0.96472 0.82580 1.00000
H4 H 0.34270 0.96472 0.17420 1.00000
H5 H 0.78712 0.89029 0.20966 1.00000
H6 H 0.71288 0.89029 0.79034 1.00000
H7 H 0.21288 0.10971 0.79034 1.00000
H8 H 0.28712 0.10971 0.20966 1.00000
H9 H 0.96292 0.41677 0.25778 1.00000
H10 H 0.53708 0.41677 0.74222 1.00000
H11 H 0.03708 0.58323 0.74222 1.00000
H12 H 0.46292 0.58323 0.25778 1.00000
H13 H 0.88304 0.55254 0.18747 1.00000
H14 H 0.61696 0.55254 0.81253 1.00000
H15 H 0.11696 0.44746 0.81253 1.00000
H16 H 0.38304 0.44746 0.18747 1.00000
Se1 Se 0.13529 0.50660 0.14660 1.00000
Se2 Se 0.36471 0.50660 0.85340 1.00000
Se3 Se 0.86471 0.49340 0.85340 1.00000
Se4 Se 0.63529 0.49340 0.14660 1.00000
Se5 Se 0.89898 0.89555 0.06003 1.00000
Se6 Se 0.60102 0.89555 0.93997 1.00000
Se7 Se 0.10102 0.10445 0.93997 1.00000
Se8 Se 0.39898 0.10445 0.06003 1.00000
Se9 Se 0.36863 0.99695 0.43937 1.00000
Se10 Se 0.13137 0.99695 0.56063 1.00000
Se11 Se 0.63137 0.00305 0.56063 1.00000
Se12 Se 0.86863 0.00305 0.43937 1.00000
Se13 Se 0.13393 0.51522 0.37197 1.00000
Se14 Se 0.36607 0.51522 0.62803 1.00000
Se15 Se 0.86607 0.48478 0.62803 1.00000
Se16 Se 0.63393 0.48478 0.37197 1.00000
O1 O 0.18461 0.57362 0.08390 1.00000
O2 O 0.31539 0.57362 0.91610 1.00000
O3 O 0.81539 0.42638 0.91610 1.00000
O4 O 0.68461 0.42638 0.08390 1.00000
O5 O 0.85345 0.65877 0.08460 1.00000
O6 O 0.64655 0.65877 0.91540 1.00000
O7 O 0.14655 0.34123 0.91540 1.00000
O8 O 0.35345 0.34123 0.08460 1.00000
O9 O 0.84143 0.11265 0.08155 1.00000
O10 O 0.65857 0.11265 0.91845 1.00000
O11 O 0.15857 0.88735 0.91845 1.00000
O12 O 0.34143 0.88735 0.08155 1.00000
O13 O 0.00364 0.91618 0.14268 1.00000
O14 O 0.49636 0.91618 0.85732 1.00000
O15 O 0.99636 0.08382 0.85732 1.00000
O16 O 0.50364 0.08382 0.14268 1.00000
O17 O 0.26127 0.04611 0.36495 1.00000
O18 O 0.23873 0.04611 0.63505 1.00000
O19 O 0.73873 0.95389 0.63505 1.00000
O20 O 0.76127 0.95389 0.36495 1.00000
O21 O 0.07251 0.31930 0.29421 1.00000
O22 O 0.42749 0.31930 0.70579 1.00000
O23 O 0.92749 0.68070 0.70579 1.00000
O24 O 0.57251 0.68070 0.29421 1.00000
O25 O 0.18055 0.24230 0.18561 1.00000
O26 O 0.31945 0.24230 0.81439 1.00000
O27 O 0.81945 0.75770 0.81439 1.00000
O28 O 0.68055 0.75770 0.18561 1.00000
O29 O 0.19388 0.68489 0.23087 1.00000
O30 O 0.30612 0.68489 0.76913 1.00000
O31 O 0.80612 0.31511 0.76913 1.00000
O32 O 0.69388 0.31511 0.23087 1.00000
O33 O 0.07681 0.76720 0.32933 1.00000
O34 O 0.42319 0.76720 0.67067 1.00000
O35 O 0.92319 0.23280 0.67067 1.00000
O36 O 0.57681 0.23280 0.32933 1.00000
O37 O 0.09497 0.45882 0.44336 1.00000
O38 O 0.40503 0.45882 0.55664 1.00000
O39 O 0.90503 0.54118 0.55664 1.00000
O40 O 0.59497 0.54118 0.44336 1.00000
O41 O 0.43234 0.19707 0.41557 1.00000
O42 O 0.06766 0.19707 0.58443 1.00000
O43 O 0.56766 0.80293 0.58443 1.00000
O44 O 0.93234 0.80293 0.41557 1.00000
O45 O 0.39711 0.74970 0.40353 1.00000
O46 O 0.10289 0.74970 0.59647 1.00000
O47 O 0.60289 0.25030 0.59647 1.00000
O48 O 0.89711 0.25030 0.40353 1.00000
O49 O 0.84244 0.98690 0.22734 1.00000
O50 O 0.65756 0.98690 0.77266 1.00000
O51 O 0.15756 0.01310 0.77266 1.00000
O52 O 0.34244 0.01310 0.22734 1.00000
O53 O 0.90370 0.49361 0.24473 1.00000
O54 O 0.59630 0.49361 0.75527 1.00000
O55 O 0.09630 0.50639 0.75527 1.00000
O56 O 0.40370 0.50639 0.24473 1.00000
