导航

HEAS Data Platform · 材料科学计算数据库

TbPu2MnPt4

Alexandria ALEX

Alex-ID: agm030260835 · 空间群: Fmm2 (#42)

基础信息

化学式
TbPu2MnPt4
Alex-ID
agm030260835
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
171.98
ų
晶胞参数 a
6.8785
Å
晶胞参数 b
5.6292
Å
晶胞参数 c
6.6299
Å
α 角
67.69
°
β 角
49.21
°
γ 角
63.09
°

组成

元素组成(原子分数)
组成信息
化学式
TbPu2MnPt4
Tb
1.00 · 12.5%
Pu
2.00 · 25.0%
Mn
1.00 · 12.5%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1788
eV/atom
形成能
-0.6376
eV/atom
校正后总能量
-71.9186
eV
原始总能量
-71.9186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
21.7074
总磁矩
14.3962
μB

其他信息

原型 ID

ABC2D4_733_spg42

分解产物

PuPt2 PuPt TbPt Mn

计算时间

2024-09-14 02:58:10.837079

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: agm030260835).

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 agm030260835
data_agm030260835
_cell_length_a     6.87846
_cell_length_b     5.62915
_cell_length_c     6.62989
_cell_angle_alpha  67.69465
_cell_angle_beta   49.21254
_cell_angle_gamma  63.09280
_cell_volume       171.97848
_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 0.80213 0.80213 0.19787 1.00000
  Pu1 Pu 0.08207 0.08207 0.41793 1.00000
  Pu2 Pu 0.58207 0.58207 0.91793 1.00000
  Mn1 Mn 0.18756 0.18756 0.81244 1.00000
  Pt1 Pt 0.68487 0.30953 0.31513 1.00000
  Pt2 Pt 0.30953 0.68487 0.69047 1.00000
  Pt3 Pt 0.11815 0.54827 0.45173 1.00000
  Pt4 Pt 0.54827 0.11815 0.88185 1.00000
获取直接链接