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Tm8ZrSc5

Alexandria ALEX

Alex-ID: agm006117301 · 空间群: I-4 (#82)

基础信息

化学式
Tm8ZrSc5
Alex-ID
agm006117301
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
400.37
ų
晶胞参数 a
8.0474
Å
晶胞参数 b
8.0474
Å
晶胞参数 c
8.0474
Å
α 角
110.98
°
β 角
110.98
°
γ 角
106.50
°

组成

元素组成(原子分数)
组成信息
化学式
Tm8ZrSc5
Tm
8.00 · 57.1%
Zr
1.00 · 7.1%
Sc
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.2658
eV/atom
形成能
0.2605
eV/atom
校正后总能量
-72.3306
eV
原始总能量
-72.3306
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
22.1952
总磁矩
0.0010
μB

其他信息

原型 ID

AB5C8_147_spg82

分解产物

ZrSc2 Tm Sc

计算时间

2023-08-11 06:46:08.281186

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: agm006117301).

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 agm006117301
data_agm006117301
_cell_length_a     8.04736
_cell_length_b     8.04736
_cell_length_c     8.04736
_cell_angle_alpha  110.97783
_cell_angle_beta   110.97781
_cell_angle_gamma  106.49830
_cell_volume       400.37468
_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
  Tm1 Tm 0.02031 0.77217 0.10820 1.00000
  Tm2 Tm 0.22783 0.33603 0.24815 1.00000
  Tm3 Tm 0.58134 0.81956 0.41045 1.00000
  Tm4 Tm 0.18044 0.59089 0.76178 1.00000
  Tm5 Tm 0.82911 0.41866 0.23822 1.00000
  Tm6 Tm 0.08789 0.97969 0.75185 1.00000
  Tm7 Tm 0.66397 0.91211 0.89180 1.00000
  Tm8 Tm 0.40911 0.17089 0.58955 1.00000
  Zr1 Zr 0.25000 0.75000 0.50000 1.00000
  Sc1 Sc 0.88632 0.28621 0.81422 1.00000
  Sc2 Sc 0.71379 0.52801 0.60011 1.00000
  Sc3 Sc 0.47199 0.07210 0.18578 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.92790 0.11368 0.39989 1.00000
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