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Tb4Pu3Mn4

Alexandria ALEX

Alex-ID: agm009388804 · 空间群: P-1 (#2)

基础信息

化学式
Tb4Pu3Mn4
Alex-ID
agm009388804
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
239.97
ų
晶胞参数 a
3.6120
Å
晶胞参数 b
6.0535
Å
晶胞参数 c
12.9588
Å
α 角
62.87
°
β 角
87.28
°
γ 角
73.03
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Pu3Mn4
Tb
4.00 · 36.4%
Pu
3.00 · 27.3%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1157
eV/atom
形成能
0.0827
eV/atom
校正后总能量
-97.2931
eV
原始总能量
-97.2931
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
17.6896
总磁矩
7.3844
μB

其他信息

原型 ID

A3B4C4_7_spg38

分解产物

Tb2PuMn2 Pu

计算时间

2024-06-24 11:47:23.918785

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: agm009388804).

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 agm009388804
data_agm009388804
_cell_length_a     3.61197
_cell_length_b     6.05349
_cell_length_c     12.95883
_cell_angle_alpha  62.87408
_cell_angle_beta   87.27657
_cell_angle_gamma  73.02582
_cell_volume       239.97084
_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
  Tb1 Tb 0.75616 0.43881 0.12712 1.00000
  Tb2 Tb 0.24384 0.56119 0.87288 1.00000
  Tb3 Tb 0.56358 0.98612 0.62106 1.00000
  Tb4 Tb 0.43642 0.01388 0.37894 1.00000
  Pu1 Pu 0.12134 0.64943 0.29715 1.00000
  Pu2 Pu 0.87866 0.35057 0.70285 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.45976 0.99248 0.14581 1.00000
  Mn2 Mn 0.17805 0.59566 0.55192 1.00000
  Mn3 Mn 0.82195 0.40434 0.44808 1.00000
  Mn4 Mn 0.54024 0.00752 0.85419 1.00000
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