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Tb5SmTm2

Alexandria ALEX

Alex-ID: agm017307610 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Tb5SmTm2
Alex-ID
agm017307610
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
1,011.45
ų
晶胞参数 a
7.1378
Å
晶胞参数 b
11.4871
Å
晶胞参数 c
12.3359
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
Tb5SmTm2
Tb
20.00 · 62.5%
Sm
4.00 · 12.5%
Tm
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
0.0064
eV/atom
校正后总能量
-147.1078
eV
原始总能量
-147.1078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
40.1687
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_967_spg55

分解产物

Tb4SmTm4 Tb5Sm TbTm5

计算时间

2025-02-28 20:11:58

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: agm017307610).

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 agm017307610
data_agm017307610
_cell_length_a     7.13775
_cell_length_b     11.48709
_cell_length_c     12.33594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1011.44864
_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 0.24840 0.25021 0.33308 1.00000
  Tb2 Tb 0.24840 0.74979 0.66692 1.00000
  Tb3 Tb 0.75160 0.75021 0.16692 1.00000
  Tb4 Tb 0.75160 0.24979 0.83308 1.00000
  Tb5 Tb 0.75160 0.74979 0.66692 1.00000
  Tb6 Tb 0.75160 0.25021 0.33308 1.00000
  Tb7 Tb 0.24840 0.24979 0.83308 1.00000
  Tb8 Tb 0.24840 0.75021 0.16692 1.00000
  Tb9 Tb 0.50000 0.00040 0.24927 1.00000
  Tb10 Tb 0.50000 0.99960 0.75073 1.00000
  Tb11 Tb 0.50000 0.50040 0.25073 1.00000
  Tb12 Tb 0.50000 0.49960 0.74927 1.00000
  Tb13 Tb 0.00000 0.00003 0.24906 1.00000
  Tb14 Tb 0.00000 0.99997 0.75094 1.00000
  Tb15 Tb 0.00000 0.50003 0.25094 1.00000
  Tb16 Tb 0.00000 0.49997 0.74906 1.00000
  Tb17 Tb 0.24803 0.00000 0.50000 1.00000
  Tb18 Tb 0.75197 0.50000 0.00000 1.00000
  Tb19 Tb 0.75197 0.00000 0.50000 1.00000
  Tb20 Tb 0.24803 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.24969 0.08189 1.00000
  Sm2 Sm 0.50000 0.75031 0.91811 1.00000
  Sm3 Sm 0.50000 0.74969 0.41811 1.00000
  Sm4 Sm 0.50000 0.25031 0.58189 1.00000
  Tm1 Tm 0.00000 0.25093 0.58400 1.00000
  Tm2 Tm 0.00000 0.74907 0.41600 1.00000
  Tm3 Tm 0.00000 0.75093 0.91600 1.00000
  Tm4 Tm 0.00000 0.24907 0.08400 1.00000
  Tm5 Tm 0.24811 0.50000 0.50000 1.00000
  Tm6 Tm 0.75189 0.00000 0.00000 1.00000
  Tm7 Tm 0.75189 0.50000 0.50000 1.00000
  Tm8 Tm 0.24811 0.00000 0.00000 1.00000
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