导航

HEAS Data Platform · 材料科学计算数据库

Na2Tl2Rh

Alexandria ALEX

Alex-ID: agm005883643 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Na2Tl2Rh
Alex-ID
agm005883643
元素数
3
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
532.45
ų
晶胞参数 a
6.1906
Å
晶胞参数 b
7.4094
Å
晶胞参数 c
11.7539
Å
α 角
99.04
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na2Tl2Rh
Na
8.00 · 40.0%
Tl
8.00 · 40.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0967
eV/atom
形成能
-0.0028
eV/atom
校正后总能量
-58.9448
eV
原始总能量
-58.9448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
10.3505
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_2858_spg11

分解产物

NaTl Rh

计算时间

2023-08-04 02:46:18.925871

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: agm005883643).

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 agm005883643
data_agm005883643
_cell_length_a     6.19063
_cell_length_b     7.40944
_cell_length_c     11.75387
_cell_angle_alpha  99.03772
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.44603
_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 0.75000 0.63101 0.02433 1.00000
  Na2 Na 0.75000 0.13101 0.02433 1.00000
  Na3 Na 0.25000 0.86899 0.97567 1.00000
  Na4 Na 0.25000 0.36899 0.97567 1.00000
  Na5 Na 0.25001 0.05103 0.70518 1.00000
  Na6 Na 0.24999 0.55103 0.70518 1.00000
  Na7 Na 0.75001 0.44897 0.29482 1.00000
  Na8 Na 0.74999 0.94897 0.29482 1.00000
  Tl1 Tl 0.75001 0.32371 0.79654 1.00000
  Tl2 Tl 0.74999 0.82371 0.79654 1.00000
  Tl3 Tl 0.25001 0.17630 0.20346 1.00000
  Tl4 Tl 0.24999 0.67629 0.20346 1.00000
  Tl5 Tl 0.49999 0.25000 0.50000 1.00000
  Tl6 Tl 0.00001 0.75000 0.50000 1.00000
  Tl7 Tl 0.99999 0.25000 0.50000 1.00000
  Tl8 Tl 0.50001 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.52824 0.61330 1.00000
  Rh2 Rh 0.25000 0.47176 0.38670 1.00000
  Rh3 Rh 0.75000 0.02824 0.61330 1.00000
  Rh4 Rh 0.25000 0.97176 0.38670 1.00000
获取直接链接