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MgTl2Pd7S2

Alexandria ALEX

Alex-ID: agm004592935 · 空间群: I4/mmm (#139)

基础信息

化学式
MgTl2Pd7S2
Alex-ID
agm004592935
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
232.81
ų
晶胞参数 a
3.9343
Å
晶胞参数 b
3.9343
Å
晶胞参数 c
15.2845
Å
α 角
82.77
°
β 角
82.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgTl2Pd7S2
Mg
1.00 · 8.3%
Tl
2.00 · 16.7%
Pd
7.00 · 58.3%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-0.4129
eV/atom
校正后总能量
-55.8866
eV
原始总能量
-54.5597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
7.4888
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

TlPd3 MgS PdS

计算时间

2022-06-25 14:09:27.955525

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: agm004592935).

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 agm004592935
data_agm004592935
_cell_length_a     3.93434
_cell_length_b     3.93434
_cell_length_c     15.28446
_cell_angle_alpha  82.77066
_cell_angle_beta   82.77066
_cell_angle_gamma  89.99832
_cell_volume       232.81186
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.78996 0.78996 0.42329 1.00000
  Tl2 Tl 0.21004 0.21004 0.57671 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.31190 0.31190 0.37889 1.00000
  Pd3 Pd 0.68810 0.68810 0.62111 1.00000
  Pd4 Pd 0.93358 0.43347 0.13583 1.00000
  Pd5 Pd 0.43347 0.93358 0.13583 1.00000
  Pd6 Pd 0.56653 0.06642 0.86417 1.00000
  Pd7 Pd 0.06642 0.56653 0.86417 1.00000
  S1 S 0.60950 0.60950 0.77606 1.00000
  S2 S 0.39050 0.39050 0.22394 1.00000
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