导航

HEAS Data Platform · 材料科学计算数据库

Tb3(Nd2Tl)2

Alexandria ALEX

Alex-ID: agm003341237 · 空间群: C2/c (#15)

基础信息

化学式
Tb3(Nd2Tl)2
Alex-ID
agm003341237
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
588.05
ų
晶胞参数 a
6.5662
Å
晶胞参数 b
9.4918
Å
晶胞参数 c
9.4918
Å
α 角
93.33
°
β 角
86.36
°
γ 角
86.36
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3(Nd2Tl)2
Tb
6.00 · 33.3%
Nd
8.00 · 44.4%
Tl
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0986
eV/atom
形成能
-0.0893
eV/atom
校正后总能量
-77.0450
eV
原始总能量
-77.0450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
24.2921
总磁矩
0.0022
μB

其他信息

原型 ID

A2B3C4_404_spg15

分解产物

Tb5Tl3 Tb5Nd3 Nd5Tl3

计算时间

2022-01-29 22:57:36.015426

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: agm003341237).

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 agm003341237
data_agm003341237
_cell_length_a     6.56616
_cell_length_b     9.49182
_cell_length_c     9.49182
_cell_angle_alpha  93.32513
_cell_angle_beta   86.36316
_cell_angle_gamma  86.36316
_cell_volume       588.05252
_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 0.89690 0.04996 0.17504 1.00000
  Tb2 Tb 0.60310 0.82496 0.95004 1.00000
  Tb3 Tb 0.10310 0.95004 0.82496 1.00000
  Tb4 Tb 0.39690 0.17504 0.04996 1.00000
  Tb5 Tb 0.25000 0.53130 0.46870 1.00000
  Tb6 Tb 0.75000 0.46870 0.53130 1.00000
  Nd1 Nd 0.41545 0.89473 0.31677 1.00000
  Nd2 Nd 0.08455 0.68323 0.10527 1.00000
  Nd3 Nd 0.58455 0.10527 0.68323 1.00000
  Nd4 Nd 0.91545 0.31677 0.89473 1.00000
  Nd5 Nd 0.09049 0.17800 0.52663 1.00000
  Nd6 Nd 0.40951 0.47337 0.82200 1.00000
  Nd7 Nd 0.90951 0.82200 0.47337 1.00000
  Nd8 Nd 0.59049 0.52663 0.17800 1.00000
  Tl1 Tl 0.54663 0.22717 0.36434 1.00000
  Tl2 Tl 0.95337 0.63565 0.77283 1.00000
  Tl3 Tl 0.45337 0.77283 0.63566 1.00000
  Tl4 Tl 0.04663 0.36435 0.22717 1.00000
获取直接链接