MnGe2Te2Pd7

Alexandria ALEX

Alex-ID: agm004590331 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

MnGe2Te2Pd7

Alex-ID

agm004590331

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

231.10

Å³

晶胞参数 a

3.9453

晶胞参数 b

3.9453

晶胞参数 c

15.1280

α 角

82.20

β 角

82.20

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

MnGe2Te2Pd7

1.00 · 8.3%

2.00 · 16.7%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.1382

eV/atom

形成能

-0.2899

eV/atom

校正后总能量

-64.5158

原始总能量

-64.5158

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

6.2607

总磁矩

4.0051

μB

其他信息

原型 ID

AB2C2D7_158_spg139

分解产物

Mn2GePd5 MnTe2 Te2Pd3 GePd2

计算时间

2022-06-25 14:28:27.839321

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: agm004590331).

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 agm004590331
data_agm004590331
_cell_length_a     3.94528
_cell_length_b     3.94528
_cell_length_c     15.12800
_cell_angle_alpha  82.20098
_cell_angle_beta   82.20098
_cell_angle_gamma  89.99145
_cell_volume       231.09509
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.62242 0.62242 0.76412 1.00000
  Ge2 Ge 0.37758 0.37758 0.23588 1.00000
  Te1 Te 0.79138 0.79138 0.41355 1.00000
  Te2 Te 0.20862 0.20862 0.58645 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.29776 0.29776 0.40118 1.00000
  Pd3 Pd 0.70224 0.70224 0.59882 1.00000
  Pd4 Pd 0.93041 0.43029 0.13395 1.00000
  Pd5 Pd 0.43029 0.93041 0.13395 1.00000
  Pd6 Pd 0.56971 0.06959 0.86605 1.00000
  Pd7 Pd 0.06959 0.56971 0.86605 1.00000

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