Tb11Pm4Er9

Alexandria ALEX

Alex-ID: agm005753365 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb11Pm4Er9

Alex-ID

agm005753365

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

768.60

Å³

晶胞参数 a

3.6730

晶胞参数 b

15.0641

晶胞参数 c

15.0641

α 角

112.76

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

Tb11Pm4Er9

11.00 · 45.8%

4.00 · 16.7%

9.00 · 37.5%

能量与稳定性

凸包上方能量

0.0647

eV/atom

形成能

0.0592

eV/atom

校正后总能量

-109.6029

原始总能量

-109.6029

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

29.8503

总磁矩

-0.0001

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Pm2Er7 Tb5Er4 Tb5Pm3

计算时间

2023-07-11 05:34:03.877594

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: agm005753365).

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 agm005753365
data_agm005753365
_cell_length_a     3.67299
_cell_length_b     15.06412
_cell_length_c     15.06412
_cell_angle_alpha  112.76058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       768.59851
_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 0.00000 0.59272 0.95510 1.00000
  Tb2 Tb 0.00000 0.40728 0.04490 1.00000
  Tb3 Tb 0.00000 0.95510 0.59272 1.00000
  Tb4 Tb 0.00000 0.04490 0.40728 1.00000
  Tb5 Tb 0.00000 0.63464 0.36536 1.00000
  Tb6 Tb 0.00000 0.36536 0.63464 1.00000
  Tb7 Tb 0.00000 0.84097 0.15903 1.00000
  Tb8 Tb 0.00000 0.15903 0.84097 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.00000 0.71042 0.71042 1.00000
  Tb11 Tb 0.00000 0.28958 0.28958 1.00000
  Pm1 Pm 0.50000 0.55383 0.75521 1.00000
  Pm2 Pm 0.50000 0.44617 0.24479 1.00000
  Pm3 Pm 0.50000 0.75521 0.55383 1.00000
  Pm4 Pm 0.50000 0.24479 0.44617 1.00000
  Er1 Er 0.50000 0.63436 0.16278 1.00000
  Er2 Er 0.50000 0.36564 0.83722 1.00000
  Er3 Er 0.50000 0.16278 0.63436 1.00000
  Er4 Er 0.50000 0.83722 0.36564 1.00000
  Er5 Er 0.50000 0.78795 0.93343 1.00000
  Er6 Er 0.50000 0.21205 0.06657 1.00000
  Er7 Er 0.50000 0.93343 0.78795 1.00000
  Er8 Er 0.50000 0.06657 0.21205 1.00000
  Er9 Er 0.50000 0.50000 0.50000 1.00000

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