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TbPrSm2Er5

Alexandria ALEX

Alex-ID: agm005166264 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
TbPrSm2Er5
Alex-ID
agm005166264
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
582.61
ų
晶胞参数 a
8.7526
Å
晶胞参数 b
8.7526
Å
晶胞参数 c
9.8052
Å
α 角
116.51
°
β 角
116.51
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbPrSm2Er5
Tb
2.00 · 11.1%
Pr
2.00 · 11.1%
Sm
4.00 · 22.2%
Er
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2730
eV/atom
形成能
0.2675
eV/atom
校正后总能量
-78.5409
eV
原始总能量
-78.5409
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.5341
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Tb(SmEr3)2 PrSm4 Tb4Pr3Sm Pr

计算时间

2023-01-19 13:54:31.321946

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: agm005166264).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005166264
data_agm005166264
_cell_length_a     8.75256
_cell_length_b     8.75256
_cell_length_c     9.80517
_cell_angle_alpha  116.50806
_cell_angle_beta   116.50806
_cell_angle_gamma  90.00000
_cell_volume       582.60687
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11561 0.38439 0.00000 1.00000
  Sm2 Sm 0.61561 0.11561 0.00000 1.00000
  Sm3 Sm 0.38439 0.88439 1.00000 1.00000
  Sm4 Sm 0.88439 0.61561 0.00000 1.00000
  Er1 Er 0.92716 0.42716 0.27127 1.00000
  Er2 Er 0.65589 0.15589 0.72873 1.00000
  Er3 Er 0.07284 0.57284 0.72873 1.00000
  Er4 Er 0.15589 0.07284 0.72873 1.00000
  Er5 Er 0.57284 0.65589 0.72873 1.00000
  Er6 Er 0.84411 0.92716 0.27127 1.00000
  Er7 Er 0.42716 0.34411 0.27127 1.00000
  Er8 Er 0.34411 0.84411 0.27127 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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