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Ca(BH)2

Alexandria ALEX

Alex-ID: agm005291334 · 空间群: C2/m (#12)

基础信息

化学式
Ca(BH)2
Alex-ID
agm005291334
元素数
3
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
198.38
ų
晶胞参数 a
3.5577
Å
晶胞参数 b
3.3491
Å
晶胞参数 c
16.6984
Å
α 角
85.63
°
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
Ca(BH)2
Ca
4.00 · 20.0%
B
8.00 · 40.0%
H
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.3808
eV/atom
形成能
-0.1326
eV/atom
校正后总能量
-89.9979
eV
原始总能量
-89.9979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1732
eV
费米能级态密度
4.4287
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_3936_spg12

分解产物

CaB6 Ca(BH)12 CaH2

计算时间

2023-05-08 01:07:11.452437

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: agm005291334).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005291334
data_agm005291334
_cell_length_a     3.55766
_cell_length_b     3.34910
_cell_length_c     16.69840
_cell_angle_alpha  85.63039
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.38190
_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 0.50056 0.78850 0.38602 1.00000
  Ca2 Ca 0.00056 0.21150 0.11398 1.00000
  Ca3 Ca 0.49944 0.21150 0.61398 1.00000
  Ca4 Ca 0.99944 0.78850 0.88602 1.00000
  B1 B 0.00007 0.74934 0.50724 1.00000
  B2 B 0.50007 0.25066 0.99276 1.00000
  B3 B 0.99993 0.25066 0.49276 1.00000
  B4 B 0.49993 0.74934 0.00724 1.00000
  B5 B 0.49898 0.88751 0.75386 1.00000
  B6 B 0.99898 0.11249 0.74614 1.00000
  B7 B 0.50102 0.11249 0.24614 1.00000
  B8 B 0.00102 0.88751 0.25386 1.00000
  H1 H 0.49872 0.67111 0.69625 1.00000
  H2 H 0.99872 0.32889 0.80375 1.00000
  H3 H 0.50128 0.32889 0.30375 1.00000
  H4 H 0.00128 0.67111 0.19625 1.00000
  H5 H 0.99910 0.35839 0.68679 1.00000
  H6 H 0.49910 0.64161 0.81321 1.00000
  H7 H 0.00090 0.64161 0.31321 1.00000
  H8 H 0.50090 0.35839 0.18679 1.00000
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