Tb2Pm12Tm

Alexandria ALEX

Alex-ID: agm005809259 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Tb2Pm12Tm

Alex-ID

agm005809259

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

1,080.80

Å³

晶胞参数 a

6.5267

晶胞参数 b

6.5267

晶胞参数 c

25.3723

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

Tb2Pm12Tm

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.3258

eV/atom

形成能

0.3236

eV/atom

校正后总能量

-131.7794

原始总能量

-131.7794

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

38.8653

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_68_spg125

分解产物

PmTm2 Tb5Pm3 Pm

计算时间

2023-07-17 13:17:06.924746

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: agm005809259).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005809259
data_agm005809259
_cell_length_a     6.52669
_cell_length_b     6.52669
_cell_length_c     25.37233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1080.80159
_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 0.50000 0.00000 0.27072 1.00000
  Tb2 Tb 0.00000 0.50000 0.27072 1.00000
  Tb3 Tb 0.00000 0.50000 0.72928 1.00000
  Tb4 Tb 0.50000 0.00000 0.72928 1.00000
  Pm1 Pm 0.50000 0.50000 0.78540 1.00000
  Pm2 Pm 0.00000 0.00000 0.78540 1.00000
  Pm3 Pm 0.81669 0.68331 0.88627 1.00000
  Pm4 Pm 0.31669 0.81669 0.88627 1.00000
  Pm5 Pm 0.00000 0.00000 0.33707 1.00000
  Pm6 Pm 0.18331 0.68331 0.11373 1.00000
  Pm7 Pm 0.83235 0.33235 0.56231 1.00000
  Pm8 Pm 0.50000 0.50000 0.33707 1.00000
  Pm9 Pm 0.18331 0.31669 0.88627 1.00000
  Pm10 Pm 0.68331 0.81669 0.11373 1.00000
  Pm11 Pm 0.33235 0.16765 0.56231 1.00000
  Pm12 Pm 0.66765 0.16765 0.43769 1.00000
  Pm13 Pm 0.00000 0.00000 0.66293 1.00000
  Pm14 Pm 0.16765 0.33235 0.43769 1.00000
  Pm15 Pm 0.31669 0.18331 0.11373 1.00000
  Pm16 Pm 0.83235 0.66765 0.43769 1.00000
  Pm17 Pm 0.66765 0.83235 0.56231 1.00000
  Pm18 Pm 0.00000 0.00000 0.21460 1.00000
  Pm19 Pm 0.16765 0.66765 0.56231 1.00000
  Pm20 Pm 0.50000 0.50000 0.66293 1.00000
  Pm21 Pm 0.68331 0.18331 0.88627 1.00000
  Pm22 Pm 0.50000 0.50000 0.21460 1.00000
  Pm23 Pm 0.33235 0.83235 0.43769 1.00000
  Pm24 Pm 0.81669 0.31669 0.11373 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000

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