Tb4Pm9Pr11

Alexandria ALEX

Alex-ID: agm005752069 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb4Pm9Pr11

Alex-ID

agm005752069

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

845.38

Å³

晶胞参数 a

3.7166

晶胞参数 b

15.7562

晶胞参数 c

15.7562

α 角

113.62

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

Tb4Pm9Pr11

4.00 · 16.7%

9.00 · 37.5%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.0620

eV/atom

形成能

0.0585

eV/atom

校正后总能量

-112.5034

原始总能量

-112.5034

电子结构

间接带隙

0.0000

直接带隙

0.0073

费米能级态密度

32.3291

总磁矩

0.0013

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Pm2Pr Tb4Pm3Pr Pr

计算时间

2023-07-11 05:42:54.857956

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: agm005752069).

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 agm005752069
data_agm005752069
_cell_length_a     3.71663
_cell_length_b     15.75616
_cell_length_c     15.75616
_cell_angle_alpha  113.61962
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       845.38001
_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 0.55724 0.76023 1.00000
  Tb2 Tb 0.50000 0.44276 0.23977 1.00000
  Tb3 Tb 0.50000 0.76023 0.55724 1.00000
  Tb4 Tb 0.50000 0.23977 0.44276 1.00000
  Pm1 Pm 0.50000 0.62854 0.16572 1.00000
  Pm2 Pm 0.50000 0.37146 0.83428 1.00000
  Pm3 Pm 0.50000 0.16572 0.62854 1.00000
  Pm4 Pm 0.50000 0.83428 0.37146 1.00000
  Pm5 Pm 0.50000 0.78770 0.93639 1.00000
  Pm6 Pm 0.50000 0.21230 0.06361 1.00000
  Pm7 Pm 0.50000 0.93639 0.78770 1.00000
  Pm8 Pm 0.50000 0.06361 0.21230 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.59719 0.95853 1.00000
  Pr2 Pr 0.00000 0.40281 0.04147 1.00000
  Pr3 Pr 0.00000 0.95853 0.59719 1.00000
  Pr4 Pr 0.00000 0.04147 0.40281 1.00000
  Pr5 Pr 0.00000 0.63037 0.36963 1.00000
  Pr6 Pr 0.00000 0.36963 0.63037 1.00000
  Pr7 Pr 0.00000 0.83715 0.16285 1.00000
  Pr8 Pr 0.00000 0.16285 0.83715 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.71008 0.71008 1.00000
  Pr11 Pr 0.00000 0.28992 0.28992 1.00000

获取直接链接