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Y3Ho4Tm5

Alexandria ALEX

Alex-ID: agm005694925 · 空间群: P-1 (#2)

基础信息

化学式
Y3Ho4Tm5
Alex-ID
agm005694925
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
370.24
ų
晶胞参数 a
7.0491
Å
晶胞参数 b
11.1257
Å
晶胞参数 c
12.6897
Å
α 角
151.29
°
β 角
56.33
°
γ 角
129.25
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Ho4Tm5
Y
3.00 · 25.0%
Ho
4.00 · 33.3%
Tm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0332
eV/atom
形成能
0.0263
eV/atom
校正后总能量
-59.7454
eV
原始总能量
-59.7454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
16.6071
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

HoTm2 Ho7Tm2 Y5Ho

计算时间

2023-06-29 13:47:22.178157

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: agm005694925).

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 agm005694925
data_agm005694925
_cell_length_a     7.04910
_cell_length_b     11.12573
_cell_length_c     12.68972
_cell_angle_alpha  151.28982
_cell_angle_beta   56.32761
_cell_angle_gamma  129.24555
_cell_volume       370.24326
_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 0.58468 0.16747 0.33321 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.41532 0.83253 0.66679 1.00000
  Ho1 Ho 0.91654 0.83480 0.66822 1.00000
  Ho2 Ho 0.83211 0.66428 0.83280 1.00000
  Ho3 Ho 0.16789 0.33572 0.16720 1.00000
  Ho4 Ho 0.08346 0.16520 0.33178 1.00000
  Tm1 Tm 0.33198 0.66689 0.83482 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.74995 0.50160 0.00111 1.00000
  Tm4 Tm 0.25005 0.49840 0.99889 1.00000
  Tm5 Tm 0.66802 0.33311 0.16518 1.00000
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