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YTm3Hf2

Alexandria ALEX

Alex-ID: agm019349705 · 空间群: C2/m (#12)

基础信息

化学式
YTm3Hf2
Alex-ID
agm019349705
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
330.98
ų
晶胞参数 a
10.5745
Å
晶胞参数 b
10.5745
Å
晶胞参数 c
10.8015
Å
α 角
59.79
°
β 角
120.21
°
γ 角
161.42
°

组成

元素组成(原子分数)
组成信息
化学式
YTm3Hf2
Y
2.00 · 16.7%
Tm
6.00 · 50.0%
Hf
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0717
eV/atom
形成能
0.0671
eV/atom
校正后总能量
-78.7637
eV
原始总能量
-78.7637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
17.9500
总磁矩
2.0826
μB

其他信息

原型 ID

AB2C3_4779_spg11

分解产物

YTm7 YTm2 Hf

计算时间

2025-04-14 14:58:19

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: agm019349705).

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 agm019349705
data_agm019349705
_cell_length_a     10.57448
_cell_length_b     10.57448
_cell_length_c     10.80145
_cell_angle_alpha  59.78716
_cell_angle_beta   120.21284
_cell_angle_gamma  161.42463
_cell_volume       330.97642
_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
  Y1 Y 0.44460 0.55540 0.32978 1.00000
  Y2 Y 0.55540 0.44460 0.67022 1.00000
  Tm1 Tm 0.22409 0.77591 0.83962 1.00000
  Tm2 Tm 0.11198 0.88802 0.99419 1.00000
  Tm3 Tm 0.43849 0.56151 0.79882 1.00000
  Tm4 Tm 0.77591 0.22409 0.16038 1.00000
  Tm5 Tm 0.56151 0.43849 0.20118 1.00000
  Tm6 Tm 0.88802 0.11198 0.00581 1.00000
  Hf1 Hf 0.22737 0.77263 0.36341 1.00000
  Hf2 Hf 0.77263 0.22737 0.63659 1.00000
  Hf3 Hf 0.87500 0.12500 0.50507 1.00000
  Hf4 Hf 0.12500 0.87500 0.49493 1.00000
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