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CsNa2Tl

Alexandria ALEX

Alex-ID: agm003619366 · 空间群: P2_1/c (#14)

基础信息

化学式
CsNa2Tl
Alex-ID
agm003619366
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
731.04
ų
晶胞参数 a
9.3756
Å
晶胞参数 b
14.0210
Å
晶胞参数 c
10.5226
Å
α 角
148.10
°
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
CsNa2Tl
Cs
4.00 · 25.0%
Na
8.00 · 50.0%
Tl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-0.0426
eV/atom
校正后总能量
-24.1243
eV
原始总能量
-24.1243
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
7.0654
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8182_spg14

分解产物

Na2Tl Cs

计算时间

2022-04-14 17:43:47.264828

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: agm003619366).

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 agm003619366
data_agm003619366
_cell_length_a     9.37556
_cell_length_b     14.02099
_cell_length_c     10.52258
_cell_angle_alpha  148.09588
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       731.04230
_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
  Cs1 Cs 0.59113 0.12429 0.32597 1.00000
  Cs2 Cs 0.09113 0.37571 0.67403 1.00000
  Cs3 Cs 0.40887 0.87571 0.67403 1.00000
  Cs4 Cs 0.90887 0.62429 0.32597 1.00000
  Na1 Na 0.88220 0.16161 0.06297 1.00000
  Na2 Na 0.38220 0.33839 0.93703 1.00000
  Na3 Na 0.11780 0.83839 0.93703 1.00000
  Na4 Na 0.61780 0.66161 0.06297 1.00000
  Na5 Na 0.78466 0.63243 0.72863 1.00000
  Na6 Na 0.28466 0.86757 0.27137 1.00000
  Na7 Na 0.21534 0.36757 0.27137 1.00000
  Na8 Na 0.71534 0.13243 0.72863 1.00000
  Tl1 Tl 0.57312 0.38706 0.26624 1.00000
  Tl2 Tl 0.07312 0.11294 0.73376 1.00000
  Tl3 Tl 0.42688 0.61294 0.73376 1.00000
  Tl4 Tl 0.92688 0.88706 0.26624 1.00000
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