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Pu3MgTl4

Alexandria ALEX

Alex-ID: agm005997595 · 空间群: P4/mmm (#123)

基础信息

化学式
Pu3MgTl4
Alex-ID
agm005997595
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
209.96
ų
晶胞参数 a
3.3520
Å
晶胞参数 b
3.3520
Å
晶胞参数 c
18.6863
Å
α 角
90.00
°
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
Pu3MgTl4
Mg
1.00 · 12.5%
Tl
4.00 · 50.0%
Pu
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-0.0326
eV/atom
校正后总能量
-54.3162
eV
原始总能量
-54.3162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
19.7273
总磁矩
6.0534
μB

其他信息

原型 ID

AB3C4_1146_spg123

分解产物

PuMgTl2 PuTl

计算时间

2023-09-30 04:03:08.294825

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: agm005997595).

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 agm005997595
data_agm005997595
_cell_length_a     3.35202
_cell_length_b     3.35202
_cell_length_c     18.68634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.96068
_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 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 1.00000 0.88768 1.00000
  Tl2 Tl 0.00000 0.00000 0.11232 1.00000
  Tl3 Tl 0.00000 1.00000 0.37017 1.00000
  Tl4 Tl 0.00000 0.00000 0.62983 1.00000
  Pu1 Pu 0.50000 0.50000 0.24152 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.75848 1.00000
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