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Na2Ti(IrSe3)2

Alexandria ALEX

Alex-ID: agm004580211 · 空间群: C2/m (#12)

基础信息

化学式
Na2Ti(IrSe3)2
Alex-ID
agm004580211
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
253.49
ų
晶胞参数 a
6.4483
Å
晶胞参数 b
6.4483
Å
晶胞参数 c
7.3526
Å
α 角
98.46
°
β 角
98.46
°
γ 角
119.84
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Ti(IrSe3)2
Na
2.00 · 18.2%
Ti
1.00 · 9.1%
Ir
2.00 · 18.2%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0668
eV/atom
形成能
-0.7011
eV/atom
校正后总能量
-56.9104
eV
原始总能量
-56.9104
eV

电子结构

间接带隙
0.3639
eV
直接带隙
0.3884
eV
费米能级态密度
-0.4227
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Na(IrSe2)4 Na4TiSe4 Na(TiSe2)4 TiIr3

计算时间

2022-06-24 04:55:14.442454

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: agm004580211).

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 agm004580211
data_agm004580211
_cell_length_a     6.44831
_cell_length_b     6.44831
_cell_length_c     7.35260
_cell_angle_alpha  98.46329
_cell_angle_beta   98.46329
_cell_angle_gamma  119.84327
_cell_volume       253.49243
_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 0.83506 0.16494 0.00000 1.00000
  Na2 Na 0.16494 0.83506 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33204 0.66796 0.50000 1.00000
  Ir2 Ir 0.66796 0.33204 0.50000 1.00000
  Se1 Se 0.72400 0.72400 0.69553 1.00000
  Se2 Se 0.06661 0.40922 0.69639 1.00000
  Se3 Se 0.27600 0.27600 0.30447 1.00000
  Se4 Se 0.40922 0.06661 0.69639 1.00000
  Se5 Se 0.93339 0.59078 0.30361 1.00000
  Se6 Se 0.59078 0.93339 0.30361 1.00000
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