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RbCaZnH4

Alexandria ALEX

Alex-ID: agm006830438 · 空间群: Cmcm (#63)

基础信息

化学式
RbCaZnH4
Alex-ID
agm006830438
元素数
4
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
204.03
ų
晶胞参数 a
7.3174
Å
晶胞参数 b
7.3174
Å
晶胞参数 c
5.7557
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.54
°

组成

元素组成(原子分数)
组成信息
化学式
RbCaZnH4
Rb
2.00 · 14.3%
Ca
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1869
eV/atom
形成能
-0.2504
eV/atom
校正后总能量
-37.9192
eV
原始总能量
-37.9192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8151
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_1258_spg63

分解产物

CaZnH4 Ca4Zn51 Rb2ZnH4 CaH2

计算时间

2024-01-27 13:39:09.700913

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: agm006830438).

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 agm006830438
data_agm006830438
_cell_length_a     7.31742
_cell_length_b     7.31742
_cell_length_c     5.75568
_cell_angle_alpha  90.00087
_cell_angle_beta   90.00087
_cell_angle_gamma  138.54434
_cell_volume       204.03117
_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
  Rb1 Rb 0.58298 0.41676 0.71437 1.00000
  Rb2 Rb 0.41676 0.58298 0.21437 1.00000
  Ca1 Ca 0.13602 0.86336 0.21432 1.00000
  Ca2 Ca 0.86336 0.13602 0.71432 1.00000
  Zn1 Zn 0.24872 0.75078 0.71389 1.00000
  Zn2 Zn 0.75078 0.24872 0.21389 1.00000
  H1 H 0.00012 0.00002 0.46457 1.00000
  H2 H 0.37967 0.62265 0.71438 1.00000
  H3 H 0.00002 0.00012 0.96457 1.00000
  H4 H 0.62265 0.37967 0.21438 1.00000
  H5 H 0.99995 0.49941 0.46430 1.00000
  H6 H 0.49941 0.99995 0.96430 1.00000
  H7 H 0.99996 0.49955 0.96421 1.00000
  H8 H 0.49955 0.99996 0.46421 1.00000
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