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NaTiCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010347050 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
NaTiCrAs2(O4F)2
Alex-ID
agm010347050
元素数
6
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
200.43
ų
晶胞参数 a
5.5319
Å
晶胞参数 b
5.5673
Å
晶胞参数 c
7.4855
Å
α 角
106.66
°
β 角
105.54
°
γ 角
103.48
°

组成

元素组成（原子分数）
组成信息
化学式
NaTiCrAs2(O4F)2
Na
1.00 · 6.7%
Ti
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
0.0144
eV/atom
形成能
-2.4166
eV/atom
校正后总能量
-106.8927
eV
原始总能量
-99.2614
eV

电子结构

间接带隙
2.1258
eV
直接带隙
2.1574
eV
费米能级态密度
0.0000
总磁矩
2.9995
μB

其他信息

原型 ID

ABCD2E2F8_2_spg1

分解产物

Na2TiF6 CrAsO4 NaTi2(AsO4)3

计算时间

2024-09-23 05:12:40.854464

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: agm010347050).

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 agm010347050
data_agm010347050
_cell_length_a     5.53187
_cell_length_b     5.56730
_cell_length_c     7.48547
_cell_angle_alpha  106.65663
_cell_angle_beta   105.54398
_cell_angle_gamma  103.47723
_cell_volume       200.43350
_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 0.32825 0.66837 0.26887 1.00000
  Ti1 Ti 0.98941 0.99317 0.98860 1.00000
  Cr1 Cr 0.99517 0.99724 0.49605 1.00000
  As1 As 0.30854 0.67909 0.73165 1.00000
  As2 As 0.68182 0.30868 0.25629 1.00000
  O1 O 0.63312 0.77019 0.89474 1.00000
  O2 O 0.30687 0.89079 0.60494 1.00000
  O3 O 0.22470 0.36585 0.56514 1.00000
  O4 O 0.90387 0.30195 0.13068 1.00000
  O5 O 0.11666 0.70667 0.88069 1.00000
  O6 O 0.75333 0.62474 0.41958 1.00000
  O7 O 0.67299 0.07660 0.36478 1.00000
  O8 O 0.36213 0.24129 0.09681 1.00000
  F1 F 0.05414 0.90777 0.23499 1.00000
  F2 F 0.93853 0.08370 0.75478 1.00000
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