Tb2PrY12

Alexandria ALEX

Alex-ID: agm005774495 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb2PrY12

Alex-ID

agm005774495

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

987.13

Å³

晶胞参数 a

6.6736

晶胞参数 b

6.6736

晶胞参数 c

25.0483

α 角

83.39

β 角

96.61

γ 角

64.95

组成

元素组成（原子分数）

组成信息

化学式

Tb2PrY12

4.00 · 13.3%

2.00 · 6.7%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1186

eV/atom

形成能

0.1131

eV/atom

校正后总能量

-179.8163

原始总能量

-179.8163

电子结构

间接带隙

0.0000

直接带隙

0.0210

费米能级态密度

49.7502

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_73_spg12

分解产物

Tb2Y7 TbPrY4 TbY15

计算时间

2023-07-18 15:40:24.855416

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: agm005774495).

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 agm005774495
data_agm005774495
_cell_length_a     6.67365
_cell_length_b     6.67365
_cell_length_c     25.04830
_cell_angle_alpha  83.39155
_cell_angle_beta   96.60845
_cell_angle_gamma  64.94619
_cell_volume       987.13500
_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 0.44986 0.05014 0.27307 1.00000
  Tb2 Tb 0.95967 0.54033 0.27232 1.00000
  Tb3 Tb 0.05014 0.44986 0.72693 1.00000
  Tb4 Tb 0.54033 0.95967 0.72768 1.00000
  Pr1 Pr 0.50062 0.99938 0.00111 1.00000
  Pr2 Pr 0.99938 0.50062 0.99889 1.00000
  Y1 Y 0.59514 0.39968 0.79769 1.00000
  Y2 Y 0.10032 0.90486 0.79769 1.00000
  Y3 Y 0.89468 0.60532 0.85983 1.00000
  Y4 Y 0.44335 0.55681 0.92486 1.00000
  Y5 Y 0.99286 0.99633 0.33071 1.00000
  Y6 Y 0.05665 0.94319 0.07514 1.00000
  Y7 Y 0.67149 0.33905 0.55471 1.00000
  Y8 Y 0.50367 0.50714 0.33071 1.00000
  Y9 Y 0.39659 0.10341 0.86277 1.00000
  Y10 Y 0.60532 0.89468 0.14017 1.00000
  Y11 Y 0.18810 0.31190 0.57899 1.00000
  Y12 Y 0.82851 0.16095 0.44529 1.00000
  Y13 Y 0.99633 0.99286 0.66929 1.00000
  Y14 Y 0.31190 0.18810 0.42101 1.00000
  Y15 Y 0.10341 0.39659 0.13723 1.00000
  Y16 Y 0.82897 0.67103 0.42975 1.00000
  Y17 Y 0.67103 0.82897 0.57025 1.00000
  Y18 Y 0.90486 0.10032 0.20231 1.00000
  Y19 Y 0.16095 0.82851 0.55471 1.00000
  Y20 Y 0.50714 0.50367 0.66929 1.00000
  Y21 Y 0.94319 0.05665 0.92486 1.00000
  Y22 Y 0.39968 0.59514 0.20231 1.00000
  Y23 Y 0.33905 0.67149 0.44529 1.00000
  Y24 Y 0.55681 0.44335 0.07514 1.00000

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