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Tb6Pm12Sm

Alexandria ALEX

Alex-ID: agm006115719 · 空间群: R-3 (#148)

基础信息

化学式
Tb6Pm12Sm
Alex-ID
agm006115719
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
665.26
ų
晶胞参数 a
9.2528
Å
晶胞参数 b
9.2528
Å
晶胞参数 c
9.2528
Å
α 角
106.69
°
β 角
106.69
°
γ 角
106.69
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Pm12Sm
Tb
6.00 · 31.6%
Pm
12.00 · 63.2%
Sm
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.2383
eV/atom
形成能
0.2342
eV/atom
校正后总能量
-85.0759
eV
原始总能量
-85.0759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
28.6553
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_35_spg148

分解产物

Tb5Pm3 Tb4Pm3Sm Pm

计算时间

2023-08-26 06:00:25.099847

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: agm006115719).

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 agm006115719
data_agm006115719
_cell_length_a     9.25283
_cell_length_b     9.25283
_cell_length_c     9.25283
_cell_angle_alpha  106.68837
_cell_angle_beta   106.68837
_cell_angle_gamma  106.68837
_cell_volume       665.26363
_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 0.07719 0.19099 0.45539 1.00000
  Tb2 Tb 0.80901 0.54461 0.92281 1.00000
  Tb3 Tb 0.54461 0.92281 0.80901 1.00000
  Tb4 Tb 0.92281 0.80901 0.54461 1.00000
  Tb5 Tb 0.19099 0.45539 0.07719 1.00000
  Tb6 Tb 0.45539 0.07719 0.19099 1.00000
  Pm1 Pm 0.48266 0.19248 0.57964 1.00000
  Pm2 Pm 0.19248 0.57964 0.48266 1.00000
  Pm3 Pm 0.57964 0.48266 0.19248 1.00000
  Pm4 Pm 0.51734 0.80752 0.42036 1.00000
  Pm5 Pm 0.80752 0.42036 0.51734 1.00000
  Pm6 Pm 0.42036 0.51734 0.80752 1.00000
  Pm7 Pm 0.27977 0.13446 0.82590 1.00000
  Pm8 Pm 0.17410 0.72023 0.86554 1.00000
  Pm9 Pm 0.86554 0.17410 0.72023 1.00000
  Pm10 Pm 0.72023 0.86554 0.17410 1.00000
  Pm11 Pm 0.82590 0.27977 0.13446 1.00000
  Pm12 Pm 0.13446 0.82590 0.27977 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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