Mn(Te3Pd4)2

Alexandria ALEX

Alex-ID: agm072974166 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn(Te3Pd4)2

Alex-ID

agm072974166

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

309.78

Å³

晶胞参数 a

7.0106

晶胞参数 b

7.1944

晶胞参数 c

7.1554

α 角

81.22

β 角

65.51

γ 角

70.62

组成

元素组成（原子分数）

组成信息

化学式

Mn(Te3Pd4)2

1.00 · 6.7%

6.00 · 40.0%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.1291

eV/atom

形成能

-0.2284

eV/atom

校正后总能量

-72.9881

原始总能量

-72.9881

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

8.7861

总磁矩

3.7922

μB

其他信息

原型 ID

AB6C8_796_spg71

分解产物

Te2Pd3 MnTe2 Mn

计算时间

2024-10-06 19:54:44.077818

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: agm072974166).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm072974166
data_agm072974166
_cell_length_a     7.01059
_cell_length_b     7.19441
_cell_length_c     7.15544
_cell_angle_alpha  81.21859
_cell_angle_beta   65.51171
_cell_angle_gamma  70.62154
_cell_volume       309.77984
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.67130 0.07728 0.26778 1.00000
  Te2 Te 0.95890 0.45828 0.26969 1.00000
  Te3 Te 0.53034 0.31317 0.86067 1.00000
  Te4 Te 0.32870 0.92272 0.73222 1.00000
  Te5 Te 0.04110 0.54172 0.73031 1.00000
  Te6 Te 0.46966 0.68683 0.13933 1.00000
  Pd1 Pd 0.83022 0.16119 0.51013 1.00000
  Pd2 Pd 0.16978 0.83881 0.48987 1.00000
  Pd3 Pd 0.22898 0.22993 0.46831 1.00000
  Pd4 Pd 0.74485 0.89764 0.90789 1.00000
  Pd5 Pd 0.07172 0.80142 0.11165 1.00000
  Pd6 Pd 0.77102 0.77007 0.53169 1.00000
  Pd7 Pd 0.25515 0.10236 0.09211 1.00000
  Pd8 Pd 0.92828 0.19858 0.88835 1.00000

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