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TlBiPd14

Alexandria ALEX

Alex-ID: agm005777880 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
TlBiPd14
Alex-ID
agm005777880
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
261.20
ų
晶胞参数 a
5.7956
Å
晶胞参数 b
5.7956
Å
晶胞参数 c
7.7764
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
TlBiPd14
Tl
1.00 · 6.3%
Bi
1.00 · 6.3%
Pd
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-0.1067
eV/atom
校正后总能量
-80.6539
eV
原始总能量
-80.6539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
27.2549
总磁矩
0.0002
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

BiPd7 TlPd3 Pd

计算时间

2023-07-19 01:21:04.416831

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: agm005777880).

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 agm005777880
data_agm005777880
_cell_length_a     5.79558
_cell_length_b     5.79558
_cell_length_c     7.77636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99081
_cell_volume       261.19781
_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
  Tl1 Tl 0.37500 0.37500 0.50000 1.00000
  Bi1 Bi 0.87499 0.87499 0.50000 1.00000
  Pd1 Pd 0.87500 0.87500 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37501 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37501 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.62490 0.12510 0.24347 1.00000
  Pd8 Pd 0.62490 0.12510 0.75653 1.00000
  Pd9 Pd 0.12510 0.62490 0.24347 1.00000
  Pd10 Pd 0.12510 0.62490 0.75653 1.00000
  Pd11 Pd 0.62490 0.62490 0.24346 1.00000
  Pd12 Pd 0.62490 0.62490 0.75654 1.00000
  Pd13 Pd 0.12510 0.12510 0.24347 1.00000
  Pd14 Pd 0.12510 0.12510 0.75653 1.00000
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