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Tb2Mg3ScAu6

Alexandria ALEX

Alex-ID: agm046254615 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb2Mg3ScAu6
Alex-ID
agm046254615
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
243.59
ų
晶胞参数 a
8.4565
Å
晶胞参数 b
8.4565
Å
晶胞参数 c
8.4565
Å
α 角
146.76
°
β 角
132.16
°
γ 角
59.50
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Mg3ScAu6
Tb
2.00 · 16.7%
Mg
3.00 · 25.0%
Sc
1.00 · 8.3%
Au
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.7643
eV/atom
校正后总能量
-49.2154
eV
原始总能量
-49.2154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2245
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

TbMgAu2 TbMg2ScAu4

计算时间

2024-10-14 07:52:08.441775

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: agm046254615).

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 agm046254615
data_agm046254615
_cell_length_a     8.45650
_cell_length_b     8.45650
_cell_length_c     8.45650
_cell_angle_alpha  146.75878
_cell_angle_beta   132.15534
_cell_angle_gamma  59.50168
_cell_volume       243.58578
_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 0.66602 0.66602 0.00000 1.00000
  Tb2 Tb 0.33398 0.33398 0.00000 1.00000
  Mg1 Mg 0.83235 0.33235 0.50000 1.00000
  Mg2 Mg 0.16765 0.66765 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.07697 0.83991 0.23706 1.00000
  Au2 Au 0.23585 0.50000 0.73585 1.00000
  Au3 Au 0.92303 0.16009 0.76294 1.00000
  Au4 Au 0.39715 0.16009 0.23706 1.00000
  Au5 Au 0.76415 0.50000 0.26415 1.00000
  Au6 Au 0.60285 0.83991 0.76294 1.00000
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