导航

HEAS Data Platform · 材料科学计算数据库

LiNb2Te4I10O

Alexandria ALEX

Alex-ID: agm010219508 · 空间群: P1 (#1)

基础信息

化学式
LiNb2Te4I10O
Alex-ID
agm010219508
元素数
5
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
802.81
ų
晶胞参数 a
8.9145
Å
晶胞参数 b
9.4964
Å
晶胞参数 c
11.2294
Å
α 角
77.82
°
β 角
77.71
°
γ 角
60.59
°

组成

元素组成(原子分数)
组成信息
化学式
LiNb2Te4I10O
Li
1.00 · 5.6%
Nb
2.00 · 11.1%
Te
4.00 · 22.2%
I
10.00 · 55.6%
O
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0787
eV/atom
形成能
-0.5433
eV/atom
校正后总能量
-64.8588
eV
原始总能量
-64.1565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0246
eV
费米能级态密度
6.8955
总磁矩
1.0459
μB

其他信息

原型 ID

ABC2D4E10_93_spg1

分解产物

Nb(Te2I3)2 NbI3O LiI

计算时间

2024-05-10 13:46:42.834575

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: agm010219508).

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 agm010219508
data_agm010219508
_cell_length_a     8.91446
_cell_length_b     9.49643
_cell_length_c     11.22944
_cell_angle_alpha  77.81543
_cell_angle_beta   77.70705
_cell_angle_gamma  60.59441
_cell_volume       802.81047
_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 0.46866 0.86529 0.58359 1.00000
  Nb1 Nb 0.55030 0.59388 0.35716 1.00000
  Nb2 Nb 0.44215 0.40024 0.67815 1.00000
  Te1 Te 0.26254 0.02105 0.03245 1.00000
  Te2 Te 0.05980 0.85385 0.12523 1.00000
  Te3 Te 0.88351 0.17907 0.01020 1.00000
  Te4 Te 0.95928 0.93309 0.86942 1.00000
  I1 I 0.61232 0.75703 0.10626 1.00000
  I2 I 0.34817 0.51394 0.24802 1.00000
  I3 I 0.84809 0.32246 0.28784 1.00000
  I4 I 0.26496 0.89258 0.40944 1.00000
  I5 I 0.33963 0.19818 0.60291 1.00000
  I6 I 0.76520 0.68977 0.43334 1.00000
  I7 I 0.79615 0.14420 0.64202 1.00000
  I8 I 0.09755 0.62487 0.69578 1.00000
  I9 I 0.52723 0.60020 0.77351 1.00000
  I10 I 0.42411 0.26185 0.93036 1.00000
  O1 O 0.50035 0.49132 0.51433 1.00000
获取直接链接