TbU2P3

Alexandria ALEX

Alex-ID: agm005658289 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

TbU2P3

Alex-ID

agm005658289

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

527.25

Å³

晶胞参数 a

5.5982

晶胞参数 b

7.9084

晶胞参数 c

11.9091

α 角

90.00

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

TbU2P3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-1.1732

eV/atom

校正后总能量

-201.9104

原始总能量

-201.9104

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

45.8709

总磁矩

17.6333

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

TbUP2 UP

计算时间

2023-08-24 09:16:05.654006

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: agm005658289).

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 agm005658289
data_agm005658289
_cell_length_a     5.59824
_cell_length_b     7.90840
_cell_length_c     11.90913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98862
_cell_volume       527.25458
_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 0.24977 0.87553 0.08148 1.00000
  Tb2 Tb 0.24977 0.37553 0.41852 1.00000
  Tb3 Tb 0.75023 0.62447 0.58148 1.00000
  Tb4 Tb 0.75023 0.12447 0.91852 1.00000
  U1 U 0.25052 0.87523 0.75186 1.00000
  U2 U 0.25052 0.37523 0.74814 1.00000
  U3 U 0.24973 0.87690 0.41626 1.00000
  U4 U 0.24973 0.37690 0.08374 1.00000
  U5 U 0.75027 0.62310 0.91626 1.00000
  U6 U 0.75027 0.12310 0.58374 1.00000
  U7 U 0.74948 0.62477 0.25186 1.00000
  U8 U 0.74948 0.12477 0.24814 1.00000
  P1 P 0.25023 0.62999 0.58547 1.00000
  P2 P 0.25023 0.12999 0.91453 1.00000
  P3 P 0.25028 0.62238 0.91483 1.00000
  P4 P 0.25028 0.12238 0.58517 1.00000
  P5 P 0.24947 0.62584 0.25124 1.00000
  P6 P 0.24947 0.12584 0.24876 1.00000
  P7 P 0.75053 0.87416 0.75124 1.00000
  P8 P 0.75053 0.37416 0.74876 1.00000
  P9 P 0.74972 0.87762 0.41483 1.00000
  P10 P 0.74972 0.37762 0.08517 1.00000
  P11 P 0.74977 0.87001 0.08547 1.00000
  P12 P 0.74977 0.37001 0.41453 1.00000

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