Na3TlO2

Alexandria ALEX

Alex-ID: agm005877481 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Na3TlO2

Alex-ID

agm005877481

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

235.37

Å³

晶胞参数 a

3.6009

晶胞参数 b

6.3246

晶胞参数 c

10.9460

α 角

84.35

β 角

80.53

γ 角

73.46

组成

元素组成（原子分数）

组成信息

化学式

Na3TlO2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0517

eV/atom

形成能

-1.2985

eV/atom

校正后总能量

-48.0619

原始总能量

-45.2527

电子结构

间接带隙

1.2276

直接带隙

1.7006

费米能级态密度

-0.0025

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1453_spg12

分解产物

Na3TlO2

计算时间

2023-08-29 18:34:04.182919

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: agm005877481).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005877481
data_agm005877481
_cell_length_a     3.60089
_cell_length_b     6.32461
_cell_length_c     10.94602
_cell_angle_alpha  84.35286
_cell_angle_beta   80.53273
_cell_angle_gamma  73.46073
_cell_volume       235.36683
_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 0.15250 0.95339 0.74161 1.00000
  Na2 Na 0.84750 0.04661 0.25839 1.00000
  Na3 Na 0.34718 0.31471 0.99094 1.00000
  Na4 Na 0.65282 0.68529 0.00906 1.00000
  Na5 Na 0.64761 0.19353 0.51124 1.00000
  Na6 Na 0.35239 0.80647 0.48876 1.00000
  Tl1 Tl 0.86997 0.52240 0.73765 1.00000
  Tl2 Tl 0.13003 0.47760 0.26235 1.00000
  O1 O 0.23337 0.65498 0.87828 1.00000
  O2 O 0.76663 0.34502 0.12172 1.00000
  O3 O 0.76326 0.85111 0.62238 1.00000
  O4 O 0.23674 0.14889 0.37762 1.00000

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