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Li2MgTiAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010299249 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Li2MgTiAs2(O4F)2
Alex-ID
agm010299249
元素数
6
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
196.51
ų
晶胞参数 a
5.3245
Å
晶胞参数 b
5.6428
Å
晶胞参数 c
7.5086
Å
α 角
107.34
°
β 角
106.71
°
γ 角
101.08
°

组成

元素组成（原子分数）
组成信息
化学式
Li2MgTiAs2(O4F)2
Li
2.00 · 12.5%
Mg
1.00 · 6.3%
Ti
1.00 · 6.3%
As
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0108
eV/atom
形成能
-2.6130
eV/atom
校正后总能量
-106.9317
eV
原始总能量
-101.3133
eV

电子结构

间接带隙
2.8214
eV
直接带隙
2.8558
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D2E2F8_1_spg2

分解产物

LiTiAsO5 LiAsO3 MgF2

计算时间

2024-07-21 14:21:37.079929

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: agm010299249).

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 agm010299249
data_agm010299249
_cell_length_a     5.32450
_cell_length_b     5.64284
_cell_length_c     7.50863
_cell_angle_alpha  107.33657
_cell_angle_beta   106.70638
_cell_angle_gamma  101.07846
_cell_volume       196.50755
_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
  Li1 Li 0.70667 0.33203 0.69679 1.00000
  Li2 Li 0.29333 0.66797 0.30321 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.31176 0.65095 0.74430 1.00000
  As2 As 0.68824 0.34905 0.25570 1.00000
  O1 O 0.63136 0.81250 0.93740 1.00000
  O2 O 0.36864 0.18750 0.06260 1.00000
  O3 O 0.26289 0.79221 0.57182 1.00000
  O4 O 0.73711 0.20779 0.42818 1.00000
  O5 O 0.32636 0.34265 0.65222 1.00000
  O6 O 0.67364 0.65735 0.34778 1.00000
  O7 O 0.94286 0.33145 0.15239 1.00000
  O8 O 0.05714 0.66855 0.84761 1.00000
  F1 F 0.10588 0.92441 0.24465 1.00000
  F2 F 0.89412 0.07559 0.75535 1.00000
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