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NaAlCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010349062 · 空间群: P1 (#1)

基础信息

化学式
NaAlCrAs2(O4F)2
Alex-ID
agm010349062
元素数
6
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
187.69
ų
晶胞参数 a
5.4348
Å
晶胞参数 b
5.4533
Å
晶胞参数 c
7.2699
Å
α 角
105.90
°
β 角
105.98
°
γ 角
103.55
°

组成

元素组成(原子分数)
组成信息
化学式
NaAlCrAs2(O4F)2
Na
1.00 · 6.7%
Al
1.00 · 6.7%
Cr
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.0534
eV/atom
形成能
-2.2860
eV/atom
校正后总能量
-100.7838
eV
原始总能量
-93.1525
eV

电子结构

间接带隙
0.4446
eV
直接带隙
0.4956
eV
费米能级态密度
-0.1187
总磁矩
1.9670
μB

其他信息

原型 ID

ABCD2E2F8_2_spg1

分解产物

NaCrAs2O7 Na2O9 CrAsO4 AlAsO4 NaCrAsO4F AlF3

计算时间

2025-02-21 19:23:49

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: agm010349062).

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 agm010349062
data_agm010349062
_cell_length_a     5.43480
_cell_length_b     5.45333
_cell_length_c     7.26992
_cell_angle_alpha  105.90276
_cell_angle_beta   105.98225
_cell_angle_gamma  103.55399
_cell_volume       187.69150
_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
  Na1 Na 0.32598 0.66993 0.25378 1.00000
  Al1 Al 0.99608 0.99950 0.49973 1.00000
  Cr1 Cr 0.99103 0.99230 0.99089 1.00000
  As1 As 0.30851 0.68034 0.73449 1.00000
  As2 As 0.68504 0.30870 0.25454 1.00000
  O1 O 0.63568 0.75967 0.90837 1.00000
  O2 O 0.29827 0.89594 0.60418 1.00000
  O3 O 0.21790 0.35927 0.57121 1.00000
  O4 O 0.89927 0.30424 0.11485 1.00000
  O5 O 0.12151 0.70430 0.89585 1.00000
  O6 O 0.76014 0.63138 0.41499 1.00000
  O7 O 0.68411 0.07558 0.36971 1.00000
  O8 O 0.35953 0.24312 0.08602 1.00000
  F1 F 0.06132 0.92368 0.24966 1.00000
  F2 F 0.92583 0.06749 0.74034 1.00000
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