TbMnSi2Tc

Alexandria ALEX

Alex-ID: agm005019663 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

TbMnSi2Tc

Alex-ID

agm005019663

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

83.45

Å³

晶胞参数 a

4.0032

晶胞参数 b

4.0032

晶胞参数 c

5.9268

α 角

109.74

β 角

109.74

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TbMnSi2Tc

1.00 · 20.0%

2.00 · 40.0%

1.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6488

eV/atom

校正后总能量

-38.2581

原始总能量

-38.2581

电子结构

间接带隙

0.0000

直接带隙

0.0100

费米能级态密度

3.7925

总磁矩

2.5481

μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

TbMnSi2Tc

计算时间

2022-07-05 03:24:54.193419

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: agm005019663).

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 agm005019663
data_agm005019663
_cell_length_a     4.00317
_cell_length_b     4.00317
_cell_length_c     5.92684
_cell_angle_alpha  109.73775
_cell_angle_beta   109.73775
_cell_angle_gamma  90.00000
_cell_volume       83.44706
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61851 0.61851 0.23702 1.00000
  Si2 Si 0.38149 0.38149 0.76298 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000

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