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CsZrOF5

Alexandria ALEX

Alex-ID: agm005221079 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CsZrOF5
Alex-ID
agm005221079
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
300.84
ų
晶胞参数 a
5.4258
Å
晶胞参数 b
7.0330
Å
晶胞参数 c
8.4913
Å
α 角
71.18
°
β 角
78.82
°
γ 角
85.50
°

组成

元素组成（原子分数）
组成信息
化学式
CsZrOF5
Cs
2.00 · 12.5%
Zr
2.00 · 12.5%
O
2.00 · 12.5%
F
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2962
eV/atom
形成能
-3.1127
eV/atom
校正后总能量
-92.7344
eV
原始总能量
-91.3299
eV

电子结构

间接带隙
1.2792
eV
直接带隙
1.3453
eV
费米能级态密度
-0.0014
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD5_144_spg2

分解产物

O2F Cs5Zr4F21 CsO12 ZrF4

计算时间

2023-05-07 11:31:13.622850

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: agm005221079).

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 agm005221079
data_agm005221079
_cell_length_a     5.42584
_cell_length_b     7.03295
_cell_length_c     8.49131
_cell_angle_alpha  71.18047
_cell_angle_beta   78.81854
_cell_angle_gamma  85.49863
_cell_volume       300.83654
_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 0.36620 0.63681 0.72591 1.00000
  Cs2 Cs 0.63380 0.36319 0.27409 1.00000
  Zr1 Zr 0.78453 0.07689 0.84813 1.00000
  Zr2 Zr 0.21547 0.92311 0.15187 1.00000
  O1 O 0.03607 0.25718 0.60809 1.00000
  O2 O 0.96393 0.74282 0.39191 1.00000
  F1 F 0.60067 0.24429 0.65591 1.00000
  F2 F 0.39933 0.75571 0.34409 1.00000
  F3 F 0.83527 0.88065 0.71578 1.00000
  F4 F 0.16473 0.11935 0.28422 1.00000
  F5 F 0.15284 0.96706 0.88675 1.00000
  F6 F 0.84716 0.03294 0.11325 1.00000
  F7 F 0.90955 0.35772 0.83099 1.00000
  F8 F 0.09045 0.64228 0.16901 1.00000
  F9 F 0.55574 0.82114 0.01383 1.00000
  F10 F 0.44426 0.17886 0.98617 1.00000
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