Tb3(PrY)4

Alexandria ALEX

Alex-ID: agm005694342 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tb3(PrY)4

Alex-ID

agm005694342

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

381.51

Å³

晶胞参数 a

3.6208

晶胞参数 b

9.4371

晶胞参数 c

12.2557

α 角

112.64

β 角

98.49

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb3(PrY)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1327

eV/atom

形成能

0.1262

eV/atom

校正后总能量

-57.4970

原始总能量

-57.4970

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.5280

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

Tb5Pr3 PrY2 Pr

计算时间

2023-06-30 02:13:08.026877

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: agm005694342).

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

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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 agm005694342
data_agm005694342
_cell_length_a     3.62078
_cell_length_b     9.43709
_cell_length_c     12.25566
_cell_angle_alpha  112.64444
_cell_angle_beta   98.49436
_cell_angle_gamma  90.00000
_cell_volume       381.50720
_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 0.89231 0.89230 0.78460 1.00000
  Tb2 Tb 0.10769 0.10770 0.21540 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.64334 0.46547 0.28664 1.00000
  Pr2 Pr 0.35666 0.17884 0.71336 1.00000
  Pr3 Pr 0.35666 0.53453 0.71336 1.00000
  Pr4 Pr 0.64334 0.82116 0.28664 1.00000
  Y1 Y 0.74012 0.24015 0.48029 1.00000
  Y2 Y 0.25988 0.75985 0.51971 1.00000
  Y3 Y 0.50000 0.81820 1.00000 1.00000
  Y4 Y 0.50000 0.18180 0.00000 1.00000

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