Li3MgZn5(BH4)15
Alexandria ALEXAlex-ID: agm005259073 · 空间群: Cmcm (#63)
基础信息
化学式
Li3MgZn5(BH4)15
Alex-ID
agm005259073
元素数
5
位点数
168
空间群
Cmcm (#63)
晶系
orthorhombic
体积
1,726.46
ų
晶胞参数 a
15.1077
Å
晶胞参数 b
15.1077
Å
晶胞参数 c
8.5468
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.75
°
组成
元素组成（原子分数）
组成信息
化学式
Li3MgZn5(BH4)15
Li
6.00 · 3.6%
Mg
2.00 · 1.2%
Zn
10.00 · 6.0%
B
30.00 · 17.9%
H
120.00 · 71.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2430
eV/atom
校正后总能量
-657.3660
eV
原始总能量
-657.3660
eV
电子结构
间接带隙
5.2533
eV
直接带隙
5.2533
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C5D15E60_0_spg63
分解产物
Li3MgZn5(BH4)15
计算时间
2023-04-29 17:52:50.134349
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: agm005259073).
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 agm005259073
data_agm005259073
_cell_length_a 15.10768
_cell_length_b 15.10768
_cell_length_c 8.54685
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 117.74542
_cell_volume 1726.46308
_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 0.39376 0.99689 0.25000 1.00000
Li2 Li 0.00311 0.60624 0.75000 1.00000
Li3 Li 0.60624 0.00311 0.75000 1.00000
Li4 Li 0.99689 0.39376 0.25000 1.00000
Li5 Li 0.00026 0.00026 0.25000 1.00000
Li6 Li 0.99974 0.99974 0.75000 1.00000
Mg1 Mg 0.39235 0.39235 0.75000 1.00000
Mg2 Mg 0.60765 0.60765 0.25000 1.00000
Zn1 Zn 0.67337 0.33724 0.75000 1.00000
Zn2 Zn 0.66276 0.32663 0.25000 1.00000
Zn3 Zn 0.32663 0.66276 0.25000 1.00000
Zn4 Zn 0.33724 0.67337 0.75000 1.00000
Zn5 Zn 0.28120 0.28120 0.25000 1.00000
Zn6 Zn 0.71880 0.71880 0.75000 1.00000
Zn7 Zn 0.29083 0.99631 0.75000 1.00000
Zn8 Zn 0.00369 0.70918 0.25000 1.00000
Zn9 Zn 0.70918 0.00369 0.25000 1.00000
Zn10 Zn 0.99631 0.29083 0.75000 1.00000
B1 B 0.14419 0.14419 0.25000 1.00000
B2 B 0.85581 0.85581 0.75000 1.00000
B3 B 0.34464 0.34464 0.01928 1.00000
B4 B 0.65536 0.65536 0.98072 1.00000
B5 B 0.34464 0.34464 0.48072 1.00000
B6 B 0.65536 0.65536 0.51928 1.00000
B7 B 0.64697 0.18303 0.75000 1.00000
B8 B 0.81697 0.35303 0.25000 1.00000
B9 B 0.35303 0.81697 0.25000 1.00000
B10 B 0.18303 0.64697 0.75000 1.00000
B11 B 0.81514 0.47434 0.75000 1.00000
B12 B 0.52566 0.18486 0.25000 1.00000
B13 B 0.18486 0.52566 0.25000 1.00000
B14 B 0.47434 0.81514 0.75000 1.00000
B15 B 0.53343 0.35928 0.75000 1.00000
B16 B 0.64072 0.46657 0.25000 1.00000
B17 B 0.46657 0.64072 0.25000 1.00000
B18 B 0.35928 0.53343 0.75000 1.00000
B19 B 0.14588 0.99806 0.75000 1.00000
B20 B 0.00194 0.85412 0.25000 1.00000
B21 B 0.85412 0.00194 0.25000 1.00000
B22 B 0.99806 0.14588 0.75000 1.00000
B23 B 0.34942 0.00096 0.98495 1.00000
B24 B 0.99904 0.65058 0.01505 1.00000
B25 B 0.34942 0.00096 0.51505 1.00000
B26 B 0.99904 0.65058 0.48495 1.00000
B27 B 0.65058 0.99904 0.01505 1.00000
B28 B 0.00096 0.34942 0.98495 1.00000
B29 B 0.65058 0.99904 0.48495 1.00000
B30 B 0.00096 0.34942 0.51505 1.00000
H1 H 0.10496 0.10496 0.37220 1.00000
H2 H 0.89504 0.89504 0.62780 1.00000
H3 H 0.10496 0.10496 0.12780 1.00000
H4 H 0.89504 0.89504 0.87220 1.00000
H5 H 0.14478 0.22769 0.25000 1.00000
H6 H 0.77231 0.85522 0.75000 1.00000
H7 H 0.85522 0.77231 0.75000 1.00000
H8 H 0.22769 0.14478 0.25000 1.00000
H9 H 0.29459 0.29459 0.90840 1.00000
H10 H 0.70541 0.70541 0.09160 1.00000
H11 H 0.29459 0.29459 0.59160 1.00000
H12 H 0.70541 0.70541 0.40840 1.00000
H13 H 0.42095 0.42095 0.98933 1.00000
H14 H 0.57905 0.57905 0.01067 1.00000
H15 H 0.42095 0.42095 0.51067 1.00000
H16 H 0.57905 0.57905 0.48933 1.00000
H17 H 0.37319 0.29089 0.09046 1.00000
H18 H 0.70911 0.62681 0.90954 1.00000
H19 H 0.37319 0.29089 0.40954 1.00000
H20 H 0.70911 0.62681 0.59046 1.00000
H21 H 0.62681 0.70911 0.90954 1.00000
H22 H 0.29089 0.37319 0.09046 1.00000
H23 H 0.62681 0.70911 0.59046 1.00000
H24 H 0.29089 0.37319 0.40954 1.00000
H25 H 0.44768 0.29076 0.75000 1.00000
H26 H 0.70924 0.55232 0.25000 1.00000
H27 H 0.55232 0.70924 0.25000 1.00000
H28 H 0.29076 0.44768 0.75000 1.00000
H29 H 0.82643 0.55899 0.75000 1.00000
H30 H 0.44101 0.17357 0.25000 1.00000
H31 H 0.17357 0.44101 0.25000 1.00000
H32 H 0.55899 0.82643 0.75000 1.00000
H33 H 0.71519 0.16229 0.75000 1.00000
H34 H 0.83771 0.28481 0.25000 1.00000
H35 H 0.28481 0.83771 0.25000 1.00000
H36 H 0.16229 0.71519 0.75000 1.00000
H37 H 0.56209 0.11550 0.75000 1.00000
H38 H 0.88450 0.43791 0.25000 1.00000
H39 H 0.43791 0.88450 0.25000 1.00000
H40 H 0.11550 0.56209 0.75000 1.00000
H41 H 0.88890 0.46211 0.75000 1.00000
H42 H 0.53789 0.11110 0.25000 1.00000
H43 H 0.11110 0.53789 0.25000 1.00000
H44 H 0.46211 0.88890 0.75000 1.00000
H45 H 0.54293 0.44469 0.75000 1.00000
H46 H 0.55531 0.45707 0.25000 1.00000
H47 H 0.45707 0.55531 0.25000 1.00000
H48 H 0.44469 0.54293 0.75000 1.00000
H49 H 0.57119 0.35082 0.62664 1.00000
H50 H 0.64918 0.42881 0.37336 1.00000
H51 H 0.57119 0.35082 0.87336 1.00000
H52 H 0.64918 0.42881 0.12664 1.00000
H53 H 0.42881 0.64918 0.37336 1.00000
H54 H 0.35082 0.57119 0.62664 1.00000
H55 H 0.42881 0.64918 0.12664 1.00000
H56 H 0.35082 0.57119 0.87336 1.00000
H57 H 0.76852 0.43490 0.87433 1.00000
H58 H 0.56510 0.23148 0.12567 1.00000
H59 H 0.76852 0.43490 0.62567 1.00000
H60 H 0.56510 0.23148 0.37433 1.00000
H61 H 0.23148 0.56510 0.12567 1.00000
H62 H 0.43490 0.76852 0.87433 1.00000
H63 H 0.23148 0.56510 0.37433 1.00000
H64 H 0.43490 0.76852 0.62567 1.00000
H65 H 0.65615 0.23130 0.62544 1.00000
H66 H 0.76870 0.34385 0.37456 1.00000
H67 H 0.65615 0.23130 0.87456 1.00000
H68 H 0.76870 0.34385 0.12544 1.00000
H69 H 0.34385 0.76870 0.37456 1.00000
H70 H 0.23130 0.65615 0.62544 1.00000
H71 H 0.34385 0.76870 0.12544 1.00000
H72 H 0.23130 0.65615 0.87456 1.00000
H73 H 0.10427 0.99761 0.62801 1.00000
H74 H 0.00239 0.89573 0.37199 1.00000
H75 H 0.10427 0.99761 0.87199 1.00000
H76 H 0.00239 0.89573 0.12801 1.00000
H77 H 0.89573 0.00239 0.37199 1.00000
H78 H 0.99761 0.10427 0.62801 1.00000
H79 H 0.89573 0.00239 0.12801 1.00000
H80 H 0.99761 0.10427 0.87199 1.00000
H81 H 0.15227 0.91866 0.75000 1.00000
H82 H 0.08134 0.84773 0.25000 1.00000
H83 H 0.84773 0.08134 0.25000 1.00000
H84 H 0.91866 0.15227 0.75000 1.00000
H85 H 0.22601 0.07740 0.75000 1.00000
H86 H 0.92260 0.77399 0.25000 1.00000
H87 H 0.77399 0.92260 0.25000 1.00000
H88 H 0.07740 0.22601 0.75000 1.00000
H89 H 0.29648 0.00197 0.09128 1.00000
H90 H 0.99803 0.70352 0.90872 1.00000
H91 H 0.29648 0.00197 0.40872 1.00000
H92 H 0.99803 0.70352 0.59128 1.00000
H93 H 0.70352 0.99803 0.90872 1.00000
H94 H 0.00197 0.29648 0.09128 1.00000
H95 H 0.70352 0.99803 0.59128 1.00000
H96 H 0.00197 0.29648 0.40872 1.00000
H97 H 0.42711 0.00071 0.01870 1.00000
H98 H 0.99929 0.57289 0.98130 1.00000
H99 H 0.42711 0.00071 0.48130 1.00000
H100 H 0.99929 0.57289 0.51870 1.00000
H101 H 0.57289 0.99929 0.98130 1.00000
H102 H 0.00071 0.42711 0.01870 1.00000
H103 H 0.57289 0.99929 0.51870 1.00000
H104 H 0.00071 0.42711 0.48130 1.00000
H105 H 0.37493 0.07930 0.90718 1.00000
H106 H 0.92070 0.62507 0.09282 1.00000
H107 H 0.37493 0.07930 0.59282 1.00000
H108 H 0.92070 0.62507 0.40718 1.00000
H109 H 0.62507 0.92070 0.09282 1.00000
H110 H 0.07930 0.37493 0.90718 1.00000
H111 H 0.62507 0.92070 0.40718 1.00000
H112 H 0.07930 0.37493 0.59282 1.00000
H113 H 0.30059 0.92059 0.58846 1.00000
H114 H 0.07941 0.69941 0.41154 1.00000
H115 H 0.30059 0.92059 0.91154 1.00000
H116 H 0.07941 0.69941 0.08846 1.00000
H117 H 0.69941 0.07941 0.41154 1.00000
H118 H 0.92059 0.30059 0.58846 1.00000
H119 H 0.69941 0.07941 0.08846 1.00000
H120 H 0.92059 0.30059 0.91154 1.00000
