导航

HEAS Data Platform · 材料科学计算数据库

TbThIr

Alexandria ALEX

Alex-ID: agm069710360 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
TbThIr
Alex-ID
agm069710360
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
329.22
ų
晶胞参数 a
3.8772
Å
晶胞参数 b
7.9383
Å
晶胞参数 c
10.6964
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbThIr
Tb
4.00 · 33.3%
Th
4.00 · 33.3%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.6746
eV/atom
校正后总能量
-91.7581
eV
原始总能量
-91.7581
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0459
eV
费米能级态密度
10.9300
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

Tb7Ir3 Th7Ir3 ThIr

计算时间

2024-11-13 20:42:32.086636

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: agm069710360).

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 agm069710360
data_agm069710360
_cell_length_a     3.87721
_cell_length_b     7.93832
_cell_length_c     10.69637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.21854
_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 0.75000 0.31637 0.47256 1.00000
  Tb2 Tb 0.75000 0.81637 0.02744 1.00000
  Tb3 Tb 0.25000 0.68363 0.52744 1.00000
  Tb4 Tb 0.25000 0.18363 0.97256 1.00000
  Th1 Th 0.25000 0.99480 0.28147 1.00000
  Th2 Th 0.75000 0.50520 0.78147 1.00000
  Th3 Th 0.25000 0.49480 0.21853 1.00000
  Th4 Th 0.75000 0.00520 0.71853 1.00000
  Ir1 Ir 0.75000 0.22226 0.18519 1.00000
  Ir2 Ir 0.75000 0.72226 0.31481 1.00000
  Ir3 Ir 0.25000 0.27774 0.68519 1.00000
  Ir4 Ir 0.25000 0.77774 0.81481 1.00000
获取直接链接