导航

HEAS Data Platform · 材料科学计算数据库

Na2Pa2TiSe6

Alexandria ALEX

Alex-ID: agm004580237 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na2Pa2TiSe6
Alex-ID
agm004580237
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
295.81
ų
晶胞参数 a
6.8505
Å
晶胞参数 b
6.8505
Å
晶胞参数 c
7.5910
Å
α 角
98.77
°
β 角
98.77
°
γ 角
119.41
°

组成

元素组成（原子分数）
组成信息
化学式
Na2Pa2TiSe6
Na
2.00 · 18.2%
Pa
2.00 · 18.2%
Ti
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0359
eV/atom
形成能
-1.2748
eV/atom
校正后总能量
-64.4972
eV
原始总能量
-64.4972
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0552
eV
费米能级态密度
6.7208
总磁矩
4.0400
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Ti3Se4 Pa2Se3 Na2PaSe3 PaSe2

计算时间

2022-06-24 04:55:39.231205

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: agm004580237).

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 agm004580237
data_agm004580237
_cell_length_a     6.85048
_cell_length_b     6.85048
_cell_length_c     7.59098
_cell_angle_alpha  98.77315
_cell_angle_beta   98.77315
_cell_angle_gamma  119.40895
_cell_volume       295.80800
_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 0.82961 0.17039 0.00000 1.00000
  Na2 Na 0.17039 0.82961 0.00000 1.00000
  Pa1 Pa 0.33608 0.66392 0.50000 1.00000
  Pa2 Pa 0.66392 0.33608 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76299 0.76299 0.72683 1.00000
  Se2 Se 0.07559 0.39412 0.72366 1.00000
  Se3 Se 0.23701 0.23701 0.27317 1.00000
  Se4 Se 0.39412 0.07559 0.72366 1.00000
  Se5 Se 0.92441 0.60588 0.27634 1.00000
  Se6 Se 0.60588 0.92441 0.27634 1.00000
获取直接链接