KCe(BH4)4
Alexandria ALEXAlex-ID: agm006753755 · 空间群: Pnma (#62)
基础信息
化学式
KCe(BH4)4
Alex-ID
agm006753755
元素数
4
位点数
88
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,021.02
ų
晶胞参数 a
8.6759
Å
晶胞参数 b
8.3961
Å
晶胞参数 c
14.0167
Å
α 角
90.00
°
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
KCe(BH4)4
K
4.00 · 4.5%
Ce
4.00 · 4.5%
B
16.00 · 18.2%
H
64.00 · 72.7%
能量与稳定性
凸包上方能量
0.0206
eV/atom
形成能
-0.3897
eV/atom
校正后总能量
-376.6168
eV
原始总能量
-376.6168
eV
电子结构
间接带隙
0.0049
eV
直接带隙
0.0125
eV
费米能级态密度
23.3791
总磁矩
4.0006
μB
其他信息
原型 ID
ABC4D16_5_spg62
分解产物
KBH4 Ce(BH4)3
计算时间
2024-08-26 09:22:16.793133
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: agm006753755).
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 agm006753755
data_agm006753755
_cell_length_a 8.67586
_cell_length_b 8.39605
_cell_length_c 14.01668
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1021.01635
_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
K1 K 0.75000 0.07117 0.60841 1.00000
K2 K 0.25000 0.57117 0.89159 1.00000
K3 K 0.75000 0.42883 0.10841 1.00000
K4 K 0.25000 0.92883 0.39159 1.00000
Ce1 Ce 0.75000 0.57797 0.50936 1.00000
Ce2 Ce 0.25000 0.07797 0.99064 1.00000
Ce3 Ce 0.75000 0.92203 0.00936 1.00000
Ce4 Ce 0.25000 0.42203 0.49064 1.00000
B1 B 0.75000 0.41166 0.66891 1.00000
B2 B 0.25000 0.91166 0.83109 1.00000
B3 B 0.75000 0.08834 0.16891 1.00000
B4 B 0.25000 0.58834 0.33109 1.00000
B5 B 0.75000 0.89538 0.82472 1.00000
B6 B 0.25000 0.39538 0.67528 1.00000
B7 B 0.75000 0.60462 0.32472 1.00000
B8 B 0.25000 0.10462 0.17528 1.00000
B9 B 0.51197 0.76601 0.54645 1.00000
B10 B 0.48803 0.26601 0.95355 1.00000
B11 B 0.98803 0.73399 0.04645 1.00000
B12 B 0.01197 0.23399 0.45355 1.00000
B13 B 0.48803 0.23399 0.45355 1.00000
B14 B 0.51197 0.73399 0.04645 1.00000
B15 B 0.01197 0.26601 0.95355 1.00000
B16 B 0.98803 0.76601 0.54645 1.00000
H1 H 0.47430 0.62473 0.53100 1.00000
H2 H 0.52570 0.12473 0.96900 1.00000
H3 H 0.02570 0.87527 0.03100 1.00000
H4 H 0.97430 0.37527 0.46900 1.00000
H5 H 0.52570 0.37527 0.46900 1.00000
H6 H 0.47430 0.87527 0.03100 1.00000
H7 H 0.97430 0.12473 0.96900 1.00000
H8 H 0.02570 0.62473 0.53100 1.00000
H9 H 0.60116 0.75827 0.61493 1.00000
H10 H 0.39884 0.25827 0.88507 1.00000
H11 H 0.89884 0.74173 0.11493 1.00000
H12 H 0.10116 0.24173 0.38507 1.00000
H13 H 0.39884 0.24173 0.38507 1.00000
H14 H 0.60116 0.74173 0.11493 1.00000
H15 H 0.10116 0.25827 0.88507 1.00000
H16 H 0.89884 0.75827 0.61493 1.00000
H17 H 0.75000 0.32965 0.73984 1.00000
H18 H 0.25000 0.82965 0.76016 1.00000
H19 H 0.75000 0.17035 0.23984 1.00000
H20 H 0.25000 0.67035 0.26016 1.00000
H21 H 0.86478 0.38540 0.61851 1.00000
H22 H 0.13522 0.88540 0.88149 1.00000
H23 H 0.63522 0.11460 0.11851 1.00000
H24 H 0.36478 0.61460 0.38149 1.00000
H25 H 0.13522 0.61460 0.38149 1.00000
H26 H 0.86478 0.11460 0.11851 1.00000
H27 H 0.36478 0.88540 0.88149 1.00000
H28 H 0.63522 0.38540 0.61851 1.00000
H29 H 0.75000 0.55526 0.68655 1.00000
H30 H 0.25000 0.05526 0.81345 1.00000
H31 H 0.75000 0.94474 0.18655 1.00000
H32 H 0.25000 0.44474 0.31345 1.00000
H33 H 0.86505 0.96886 0.85254 1.00000
H34 H 0.13495 0.46886 0.64746 1.00000
H35 H 0.63495 0.53114 0.35254 1.00000
H36 H 0.36505 0.03114 0.14746 1.00000
H37 H 0.13495 0.03114 0.14746 1.00000
H38 H 0.86505 0.53114 0.35254 1.00000
H39 H 0.36505 0.46886 0.64746 1.00000
H40 H 0.63495 0.96886 0.85254 1.00000
H41 H 0.40135 0.84794 0.56465 1.00000
H42 H 0.59865 0.34794 0.93535 1.00000
H43 H 0.09865 0.65206 0.06465 1.00000
H44 H 0.90135 0.15206 0.43535 1.00000
H45 H 0.59865 0.15206 0.43535 1.00000
H46 H 0.40135 0.65206 0.06465 1.00000
H47 H 0.90135 0.34794 0.93535 1.00000
H48 H 0.09865 0.84794 0.56465 1.00000
H49 H 0.75000 0.76489 0.86545 1.00000
H50 H 0.25000 0.26489 0.63455 1.00000
H51 H 0.75000 0.73511 0.36545 1.00000
H52 H 0.25000 0.23511 0.13455 1.00000
H53 H 0.75000 0.87272 0.74000 1.00000
H54 H 0.25000 0.37272 0.76000 1.00000
H55 H 0.75000 0.62728 0.24000 1.00000
H56 H 0.25000 0.12728 0.26000 1.00000
H57 H 0.58258 0.81045 0.47461 1.00000
H58 H 0.41742 0.31045 0.02539 1.00000
H59 H 0.91742 0.68955 0.97461 1.00000
H60 H 0.08258 0.18955 0.52539 1.00000
H61 H 0.41742 0.18955 0.52539 1.00000
H62 H 0.58258 0.68955 0.97461 1.00000
H63 H 0.08258 0.31045 0.02539 1.00000
H64 H 0.91742 0.81045 0.47461 1.00000
