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TbEr2Tm5

Alexandria ALEX

Alex-ID: agm014764097 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
TbEr2Tm5
Alex-ID
agm014764097
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
964.02
ų
晶胞参数 a
7.0246
Å
晶胞参数 b
11.3030
Å
晶胞参数 c
12.1414
Å
α 角
90.00
°
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
TbEr2Tm5
Tb
4.00 · 12.5%
Er
8.00 · 25.0%
Tm
20.00 · 62.5%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
0.0064
eV/atom
校正后总能量
-144.2582
eV
原始总能量
-144.2582
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
45.4970
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_325_spg55

分解产物

Tb5Er ErTm5 Tb3(Er2Tm)2

计算时间

2025-02-06 18:02:10

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: agm014764097).

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 agm014764097
data_agm014764097
_cell_length_a     7.02463
_cell_length_b     11.30303
_cell_length_c     12.14139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       964.02199
_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 0.50019 0.74988 1.00000
  Tb2 Tb 0.00000 0.49981 0.25012 1.00000
  Tb3 Tb 0.00000 0.99981 0.24988 1.00000
  Tb4 Tb 0.00000 0.00019 0.75012 1.00000
  Er1 Er 0.50000 0.00012 0.75021 1.00000
  Er2 Er 0.50000 0.99988 0.24979 1.00000
  Er3 Er 0.50000 0.49988 0.25021 1.00000
  Er4 Er 0.50000 0.50012 0.74979 1.00000
  Er5 Er 0.25033 0.00000 0.50000 1.00000
  Er6 Er 0.74967 0.50000 0.00000 1.00000
  Er7 Er 0.74967 0.00000 0.50000 1.00000
  Er8 Er 0.25033 0.50000 0.00000 1.00000
  Tm1 Tm 0.25062 0.25018 0.66662 1.00000
  Tm2 Tm 0.25062 0.74982 0.33338 1.00000
  Tm3 Tm 0.74938 0.24982 0.16662 1.00000
  Tm4 Tm 0.74938 0.75018 0.83338 1.00000
  Tm5 Tm 0.74938 0.74982 0.33338 1.00000
  Tm6 Tm 0.74938 0.25018 0.66662 1.00000
  Tm7 Tm 0.25062 0.75018 0.83338 1.00000
  Tm8 Tm 0.25062 0.24982 0.16662 1.00000
  Tm9 Tm 0.00000 0.24988 0.91692 1.00000
  Tm10 Tm 0.00000 0.75012 0.08308 1.00000
  Tm11 Tm 0.00000 0.25012 0.41692 1.00000
  Tm12 Tm 0.00000 0.74988 0.58308 1.00000
  Tm13 Tm 0.50000 0.24983 0.91649 1.00000
  Tm14 Tm 0.50000 0.75017 0.08351 1.00000
  Tm15 Tm 0.50000 0.25017 0.41649 1.00000
  Tm16 Tm 0.50000 0.74983 0.58351 1.00000
  Tm17 Tm 0.25036 0.00000 0.00000 1.00000
  Tm18 Tm 0.74964 0.50000 0.50000 1.00000
  Tm19 Tm 0.74964 0.00000 0.00000 1.00000
  Tm20 Tm 0.25036 0.50000 0.50000 1.00000
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