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BaCa2(ZnGe)2

Alexandria ALEX

Alex-ID: agm004546331 · 空间群: R-3m (#166)

基础信息

化学式
BaCa2(ZnGe)2
Alex-ID
agm004546331
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
180.00
ų
晶胞参数 a
4.6200
Å
晶胞参数 b
4.6200
Å
晶胞参数 c
10.0964
Å
α 角
76.77
°
β 角
76.77
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaCa2(ZnGe)2
Ba
1.00 · 14.3%
Ca
2.00 · 28.6%
Zn
2.00 · 28.6%
Ge
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0942
eV/atom
形成能
-0.4114
eV/atom
校正后总能量
-20.5977
eV
原始总能量
-20.5977
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0608
eV
费米能级态密度
2.2369
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_141_spg166

分解产物

BaCaGe CaZnGe BaCa(ZnGe)2 CaZn2

计算时间

2022-06-22 00:18:07.853684

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: agm004546331).

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 agm004546331
data_agm004546331
_cell_length_a     4.61996
_cell_length_b     4.61996
_cell_length_c     10.09640
_cell_angle_alpha  76.77400
_cell_angle_beta   76.77400
_cell_angle_gamma  60.00000
_cell_volume       179.99647
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.13443 0.13443 0.59672 1.00000
  Ca2 Ca 0.86557 0.86557 0.40328 1.00000
  Zn1 Zn 0.57725 0.57725 0.26826 1.00000
  Zn2 Zn 0.42275 0.42275 0.73174 1.00000
  Ge1 Ge 0.74849 0.74849 0.75454 1.00000
  Ge2 Ge 0.25151 0.25151 0.24546 1.00000
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