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Tb4GaTc

Alexandria ALEX

Alex-ID: agm005807586 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Tb4GaTc
Alex-ID
agm005807586
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
319.97
ų
晶胞参数 a
6.1494
Å
晶胞参数 b
7.8179
Å
晶胞参数 c
7.8179
Å
α 角
112.33
°
β 角
102.58
°
γ 角
102.58
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4GaTc
Tb
8.00 · 66.7%
Ga
2.00 · 16.7%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
-0.2443
eV/atom
校正后总能量
-66.7811
eV
原始总能量
-66.7811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0268
eV
费米能级态密度
11.6436
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Tb3Tc Tb3Ga2 TbTc2

计算时间

2023-07-28 10:06:53.108818

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: agm005807586).

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 agm005807586
data_agm005807586
_cell_length_a     6.14940
_cell_length_b     7.81789
_cell_length_c     7.81791
_cell_angle_alpha  112.32964
_cell_angle_beta   102.57896
_cell_angle_gamma  102.57890
_cell_volume       319.96788
_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 0.85338 0.63974 0.78455 1.00000
  Tb2 Tb 0.06150 0.93632 0.28479 1.00000
  Tb3 Tb 0.64662 0.21545 0.36027 1.00000
  Tb4 Tb 0.43850 0.71521 0.06368 1.00000
  Tb5 Tb 0.56150 0.28479 0.93632 1.00000
  Tb6 Tb 0.35338 0.78455 0.63974 1.00000
  Tb7 Tb 0.93850 0.06368 0.71521 1.00000
  Tb8 Tb 0.14662 0.36027 0.21545 1.00000
  Ga1 Ga 0.75000 0.62527 0.37473 1.00000
  Ga2 Ga 0.25000 0.37473 0.62527 1.00000
  Tc1 Tc 0.25000 0.00029 0.99971 1.00000
  Tc2 Tc 0.75000 0.99971 0.00029 1.00000
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