TbY2P3

Alexandria ALEX

Alex-ID: agm034803445 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

TbY2P3

Alex-ID

agm034803445

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

550.27

Å³

晶胞参数 a

13.3196

晶胞参数 b

12.7037

晶胞参数 c

6.9568

α 角

79.45

β 角

69.66

γ 角

30.89

组成

元素组成（原子分数）

组成信息

化学式

TbY2P3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-1.6245

eV/atom

校正后总能量

-174.1405

原始总能量

-174.1405

电子结构

间接带隙

0.0000

直接带隙

0.0062

费米能级态密度

2.4461

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

TbY3P4 Tb3YP4

计算时间

2024-11-02 19:53:58.774511

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: agm034803445).

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 agm034803445
data_agm034803445
_cell_length_a     13.31961
_cell_length_b     12.70375
_cell_length_c     6.95676
_cell_angle_alpha  79.44766
_cell_angle_beta   69.65769
_cell_angle_gamma  30.89465
_cell_volume       550.26795
_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 0.91666 0.91666 0.08334 1.00000
  Tb2 Tb 0.33334 0.33334 0.16666 1.00000
  Tb3 Tb 0.16666 0.16666 0.33334 1.00000
  Tb4 Tb 0.08334 0.08334 0.91666 1.00000
  Y1 Y 0.00003 0.00003 0.49997 1.00000
  Y2 Y 0.41663 0.41663 0.58337 1.00000
  Y3 Y 0.83337 0.83337 0.66663 1.00000
  Y4 Y 0.24997 0.24997 0.75003 1.00000
  Y5 Y 0.75003 0.75003 0.24997 1.00000
  Y6 Y 0.66663 0.66663 0.83337 1.00000
  Y7 Y 0.58337 0.58337 0.41663 1.00000
  Y8 Y 0.49997 0.49997 0.00003 1.00000
  P1 P 0.66678 0.16672 0.83277 1.00000
  P2 P 0.16672 0.66678 0.33372 1.00000
  P3 P 0.58322 0.08328 0.41723 1.00000
  P4 P 0.08328 0.58322 0.91628 1.00000
  P5 P 0.50049 0.99951 0.99951 1.00000
  P6 P 0.99951 0.50049 0.50049 1.00000
  P7 P 0.91628 0.41723 0.08328 1.00000
  P8 P 0.41723 0.91628 0.58322 1.00000
  P9 P 0.33372 0.83277 0.16672 1.00000
  P10 P 0.83277 0.33372 0.66678 1.00000
  P11 P 0.74951 0.25049 0.25049 1.00000
  P12 P 0.25049 0.74951 0.74951 1.00000

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