CaAlH5
Alexandria ALEXAlex-ID: agm005229345 · 空间群: P2_1/c (#14)
基础信息
化学式
CaAlH5
Alex-ID
agm005229345
元素数
3
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
621.76
ų
晶胞参数 a
5.6935
Å
晶胞参数 b
9.9930
Å
晶胞参数 c
12.2157
Å
α 角
63.46
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CaAlH5
Ca
8.00 · 14.3%
Al
8.00 · 14.3%
H
40.00 · 71.4%
能量与稳定性
凸包上方能量
0.0767
eV/atom
形成能
-0.3128
eV/atom
校正后总能量
-193.0888
eV
原始总能量
-193.0888
eV
电子结构
间接带隙
2.5173
eV
直接带隙
2.7983
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC5_577_spg14
分解产物
CaAlH5
计算时间
2022-12-17 08:30:10.229170
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: agm005229345).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005229345
data_agm005229345
_cell_length_a 5.69346
_cell_length_b 9.99299
_cell_length_c 12.21570
_cell_angle_alpha 63.45862
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 621.76281
_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
Ca1 Ca 0.31975 0.15094 0.88017 1.00000
Ca2 Ca 0.10561 0.56048 0.32627 1.00000
Ca3 Ca 0.60561 0.43952 0.17373 1.00000
Ca4 Ca 0.18025 0.15094 0.38017 1.00000
Ca5 Ca 0.89439 0.43952 0.67373 1.00000
Ca6 Ca 0.39439 0.56048 0.82627 1.00000
Ca7 Ca 0.68025 0.84906 0.11983 1.00000
Ca8 Ca 0.81975 0.84906 0.61983 1.00000
Al1 Al 0.25760 0.23868 0.61059 1.00000
Al2 Al 0.24262 0.80630 0.47777 1.00000
Al3 Al 0.75738 0.19370 0.52223 1.00000
Al4 Al 0.74262 0.19370 0.02223 1.00000
Al5 Al 0.74240 0.76132 0.38941 1.00000
Al6 Al 0.25738 0.80630 0.97777 1.00000
Al7 Al 0.75760 0.76132 0.88941 1.00000
Al8 Al 0.24240 0.23868 0.11059 1.00000
H1 H 0.72814 0.04149 0.65894 1.00000
H2 H 0.72937 0.32993 0.06258 1.00000
H3 H 0.94055 0.78840 0.27655 1.00000
H4 H 0.57700 0.84882 0.94553 1.00000
H5 H 0.79645 0.60798 0.20691 1.00000
H6 H 0.27063 0.67007 0.93742 1.00000
H7 H 0.20431 0.92792 0.54495 1.00000
H8 H 0.54847 0.78643 0.49955 1.00000
H9 H 0.29645 0.39202 0.29309 1.00000
H10 H 0.27186 0.95851 0.34106 1.00000
H11 H 0.85100 0.32591 0.36816 1.00000
H12 H 0.64900 0.32591 0.86816 1.00000
H13 H 0.29612 0.41808 0.02906 1.00000
H14 H 0.04847 0.21357 0.00045 1.00000
H15 H 0.20388 0.41808 0.52906 1.00000
H16 H 0.22937 0.67007 0.43742 1.00000
H17 H 0.92300 0.84882 0.44553 1.00000
H18 H 0.14900 0.67409 0.63184 1.00000
H19 H 0.70355 0.60798 0.70691 1.00000
H20 H 0.45153 0.21357 0.50045 1.00000
H21 H 0.48372 0.21212 0.70092 1.00000
H22 H 0.42300 0.15118 0.05447 1.00000
H23 H 0.05945 0.21160 0.72345 1.00000
H24 H 0.55945 0.78840 0.77655 1.00000
H25 H 0.79569 0.07208 0.45505 1.00000
H26 H 0.07700 0.15118 0.55447 1.00000
H27 H 0.51628 0.78788 0.29908 1.00000
H28 H 0.29569 0.92792 0.04495 1.00000
H29 H 0.44055 0.21160 0.22345 1.00000
H30 H 0.79612 0.58192 0.47094 1.00000
H31 H 0.70388 0.58192 0.97094 1.00000
H32 H 0.35100 0.67409 0.13184 1.00000
H33 H 0.95153 0.78643 0.99955 1.00000
H34 H 0.98372 0.78788 0.79908 1.00000
H35 H 0.01628 0.21212 0.20092 1.00000
H36 H 0.70431 0.07208 0.95505 1.00000
H37 H 0.77186 0.04149 0.15894 1.00000
H38 H 0.22814 0.95851 0.84106 1.00000
H39 H 0.77063 0.32993 0.56258 1.00000
H40 H 0.20355 0.39202 0.79309 1.00000
