导航

HEAS Data Platform · 材料科学计算数据库

Tb12Pr5Nd

Alexandria ALEX

Alex-ID: agm063843481 · 空间群: C2/m (#12)

基础信息

化学式
Tb12Pr5Nd
Alex-ID
agm063843481
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
598.14
ų
晶胞参数 a
6.2738
Å
晶胞参数 b
6.2738
Å
晶胞参数 c
17.6661
Å
α 角
86.62
°
β 角
93.38
°
γ 角
60.02
°

组成

元素组成(原子分数)
组成信息
化学式
Tb12Pr5Nd
Tb
12.00 · 66.7%
Pr
5.00 · 27.8%
Nd
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
0.0069
eV/atom
校正后总能量
-84.1559
eV
原始总能量
-84.1559
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
20.6874
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C12_2_spg12

分解产物

Tb5Pr3 Tb4Pr3Nd Tb5Pr

计算时间

2025-03-09 05:31:14

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: agm063843481).

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 agm063843481
data_agm063843481
_cell_length_a     6.27384
_cell_length_b     6.27384
_cell_length_c     17.66614
_cell_angle_alpha  86.62176
_cell_angle_beta   93.37824
_cell_angle_gamma  60.02225
_cell_volume       598.13735
_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 0.77746 0.22254 0.33214 1.00000
  Tb2 Tb 0.22254 0.77746 0.66786 1.00000
  Tb3 Tb 0.61001 0.38999 0.83070 1.00000
  Tb4 Tb 0.38999 0.61001 0.16930 1.00000
  Tb5 Tb 0.94320 0.72363 0.83070 1.00000
  Tb6 Tb 0.72363 0.94320 0.16930 1.00000
  Tb7 Tb 0.27637 0.05680 0.83070 1.00000
  Tb8 Tb 0.05680 0.27637 0.16930 1.00000
  Tb9 Tb 0.88916 0.44420 0.66787 1.00000
  Tb10 Tb 0.55580 0.11084 0.66787 1.00000
  Tb11 Tb 0.44420 0.88916 0.33213 1.00000
  Tb12 Tb 0.11084 0.55580 0.33213 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83332 0.83332 0.50000 1.00000
  Pr3 Pr 0.16668 0.16668 0.50000 1.00000
  Pr4 Pr 0.33333 0.33333 0.00000 1.00000
  Pr5 Pr 0.66667 0.66667 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
获取直接链接