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Tb6PrNdTm2

Alexandria ALEX

Alex-ID: agm004982425 · 空间群: C2/c (#15)

基础信息

化学式
Tb6PrNdTm2
Alex-ID
agm004982425
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
655.62
ų
晶胞参数 a
9.4611
Å
晶胞参数 b
8.8101
Å
晶胞参数 c
8.8101
Å
α 角
116.18
°
β 角
86.94
°
γ 角
86.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6PrNdTm2
Tb
12.00 · 60.0%
Pr
2.00 · 10.0%
Nd
2.00 · 10.0%
Tm
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1287
eV/atom
形成能
0.1236
eV/atom
校正后总能量
-90.1144
eV
原始总能量
-90.1144
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
28.7417
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D6_695_spg15

分解产物

Tb5Nd3 Tb4PrNd3 Tb5Pr TbTm5

计算时间

2023-01-15 10:30:48.914350

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: agm004982425).

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 agm004982425
data_agm004982425
_cell_length_a     9.46113
_cell_length_b     8.81011
_cell_length_c     8.81011
_cell_angle_alpha  116.18459
_cell_angle_beta   86.93981
_cell_angle_gamma  86.93981
_cell_volume       655.62325
_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 0.11468 0.02184 0.79395 1.00000
  Tb2 Tb 0.38532 0.20605 0.97816 1.00000
  Tb3 Tb 0.88532 0.97816 0.20605 1.00000
  Tb4 Tb 0.61468 0.79395 0.02184 1.00000
  Tb5 Tb 0.32077 0.05724 0.51298 1.00000
  Tb6 Tb 0.17923 0.48702 0.94276 1.00000
  Tb7 Tb 0.67923 0.94276 0.48702 1.00000
  Tb8 Tb 0.82077 0.51298 0.05724 1.00000
  Tb9 Tb 0.05769 0.74033 0.38998 1.00000
  Tb10 Tb 0.44231 0.61002 0.25967 1.00000
  Tb11 Tb 0.94231 0.25967 0.61002 1.00000
  Tb12 Tb 0.55769 0.38998 0.74033 1.00000
  Pr1 Pr 0.25000 0.90882 0.09118 1.00000
  Pr2 Pr 0.75000 0.09118 0.90882 1.00000
  Nd1 Nd 0.25000 0.46332 0.53668 1.00000
  Nd2 Nd 0.75000 0.53668 0.46332 1.00000
  Tm1 Tm 0.44794 0.79896 0.69915 1.00000
  Tm2 Tm 0.05206 0.30085 0.20104 1.00000
  Tm3 Tm 0.55206 0.20104 0.30085 1.00000
  Tm4 Tm 0.94794 0.69915 0.79896 1.00000
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