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Ba3(TlPt2)2

Alexandria ALEX

Alex-ID: agm005646866 · 空间群: C2/m (#12)

基础信息

化学式
Ba3(TlPt2)2
Alex-ID
agm005646866
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
253.62
ų
晶胞参数 a
4.6288
Å
晶胞参数 b
6.6014
Å
晶胞参数 c
9.4642
Å
α 角
109.19
°
β 角
90.00
°
γ 角
110.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(TlPt2)2
Ba
3.00 · 33.3%
Tl
2.00 · 22.2%
Pt
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
-0.5636
eV/atom
校正后总能量
-39.9253
eV
原始总能量
-39.9253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0450
eV
费米能级态密度
3.9121
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_33_spg2

分解产物

Ba2Pt3 BaTl2Pt

计算时间

2023-06-26 17:42:32.316526

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: agm005646866).

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 agm005646866
data_agm005646866
_cell_length_a     4.62880
_cell_length_b     6.60145
_cell_length_c     9.46424
_cell_angle_alpha  109.18651
_cell_angle_beta   90.00000
_cell_angle_gamma  110.52341
_cell_volume       253.61771
_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
  Ba1 Ba 0.62671 0.25342 0.70355 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.37329 0.74658 0.29645 1.00000
  Tl1 Tl 0.67366 0.34732 0.33619 1.00000
  Tl2 Tl 0.32634 0.65268 0.66381 1.00000
  Pt1 Pt 0.72051 0.44103 0.06266 1.00000
  Pt2 Pt 0.27949 0.55897 0.93734 1.00000
  Pt3 Pt 0.91629 0.83257 0.56271 1.00000
  Pt4 Pt 0.08371 0.16743 0.43729 1.00000
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