La3MnAlTe7

Alexandria ALEX

Alex-ID: agm022136166 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式

La3MnAlTe7

Alex-ID

agm022136166

元素数

位点数

空间群

P6_3 (#173)

晶系

hexagonal

体积

772.41

Å³

晶胞参数 a

11.2607

晶胞参数 b

11.2607

晶胞参数 c

7.0338

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

La3MnAlTe7

6.00 · 25.0%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0167

eV/atom

形成能

-1.1278

eV/atom

校正后总能量

-126.4461

原始总能量

-126.4461

电子结构

间接带隙

0.5461

直接带隙

0.5592

费米能级态密度

-0.2274

总磁矩

9.9920

μB

其他信息

原型 ID

ABC3D7_1_spg173

分解产物

Mn24Al5 Al2Te3 MnTe2 La10Te19

计算时间

2025-03-02 07:03:44

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: agm022136166).

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 agm022136166
data_agm022136166
_cell_length_a     11.26066
_cell_length_b     11.26066
_cell_length_c     7.03384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       772.41496
_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
  La1 La 0.37509 0.15526 0.81672 1.00000
  La2 La 0.84474 0.21983 0.81672 1.00000
  La3 La 0.78017 0.62491 0.81672 1.00000
  La4 La 0.62491 0.84474 0.31672 1.00000
  La5 La 0.15526 0.78017 0.31672 1.00000
  La6 La 0.21983 0.37509 0.31672 1.00000
  Mn1 Mn 0.00000 0.00000 0.51211 1.00000
  Mn2 Mn 0.00000 0.00000 0.01211 1.00000
  Al1 Al 0.33333 0.66667 0.90501 1.00000
  Al2 Al 0.66667 0.33333 0.40501 1.00000
  Te1 Te 0.51950 0.43419 0.54691 1.00000
  Te2 Te 0.56581 0.08531 0.54691 1.00000
  Te3 Te 0.91469 0.48050 0.54691 1.00000
  Te4 Te 0.48050 0.56581 0.04691 1.00000
  Te5 Te 0.43419 0.91469 0.04691 1.00000
  Te6 Te 0.08531 0.51950 0.04691 1.00000
  Te7 Te 0.33333 0.66667 0.53245 1.00000
  Te8 Te 0.66667 0.33333 0.03245 1.00000
  Te9 Te 0.10245 0.86071 0.74685 1.00000
  Te10 Te 0.13929 0.24173 0.74685 1.00000
  Te11 Te 0.75827 0.89755 0.74685 1.00000
  Te12 Te 0.89755 0.13929 0.24685 1.00000
  Te13 Te 0.86071 0.75827 0.24685 1.00000
  Te14 Te 0.24173 0.10245 0.24685 1.00000

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