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CsNa2Ca2Br7

Alexandria ALEX

Alex-ID: agm033168875 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
CsNa2Ca2Br7
Alex-ID
agm033168875
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
410.76
ų
晶胞参数 a
12.6588
Å
晶胞参数 b
12.6588
Å
晶胞参数 c
12.6588
Å
α 角
153.23
°
β 角
153.23
°
γ 角
38.21
°

组成

元素组成（原子分数）
组成信息
化学式
CsNa2Ca2Br7
Cs
1.00 · 8.3%
Na
2.00 · 16.7%
Ca
2.00 · 16.7%
Br
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-1.8440
eV/atom
校正后总能量
-41.3370
eV
原始总能量
-41.3370
eV

电子结构

间接带隙
4.1968
eV
直接带隙
4.4820
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

CsCaBr3 Na2CaBr4

计算时间

2025-03-29 13:41:54

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: agm033168875).

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 agm033168875
data_agm033168875
_cell_length_a     12.65879
_cell_length_b     12.65879
_cell_length_c     12.65879
_cell_angle_alpha  153.23371
_cell_angle_beta   153.23371
_cell_angle_gamma  38.21436
_cell_volume       410.75613
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.25000 0.75000 0.50000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.88083 0.88083 0.00000 1.00000
  Ca2 Ca 0.11917 0.11917 0.00000 1.00000
  Br1 Br 0.37994 0.87994 0.50000 1.00000
  Br2 Br 0.24004 0.24004 0.00000 1.00000
  Br3 Br 0.12006 0.62006 0.50000 1.00000
  Br4 Br 0.62006 0.12006 0.50000 1.00000
  Br5 Br 0.75996 0.75996 0.00000 1.00000
  Br6 Br 0.87994 0.37994 0.50000 1.00000
  Br7 Br 0.00000 0.00000 0.00000 1.00000
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