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TmHfIr

Alexandria ALEX

Alex-ID: agm005677559 · 空间群: P-62m (#189)

基础信息

化学式
TmHfIr
Alex-ID
agm005677559
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
388.14
ų
晶胞参数 a
7.0089
Å
晶胞参数 b
8.3602
Å
晶胞参数 c
8.3602
Å
α 角
66.23
°
β 角
65.22
°
γ 角
65.22
°

组成

元素组成(原子分数)
组成信息
化学式
TmHfIr
Tm
6.00 · 33.3%
Hf
6.00 · 33.3%
Ir
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0276
eV/atom
形成能
-0.7637
eV/atom
校正后总能量
-153.4617
eV
原始总能量
-153.4617
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
19.1580
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

TmHfIr

计算时间

2023-06-18 13:28:47.804099

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: agm005677559).

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 agm005677559
data_agm005677559
_cell_length_a     7.00889
_cell_length_b     8.36023
_cell_length_c     8.36023
_cell_angle_alpha  66.23114
_cell_angle_beta   65.21711
_cell_angle_gamma  65.21712
_cell_volume       388.13718
_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 0.16908 0.04196 0.54196 1.00000
  Tm2 Tm 0.75299 0.95804 0.45804 1.00000
  Tm3 Tm 0.33745 0.75004 0.25004 1.00000
  Tm4 Tm 0.33753 0.24996 0.74996 1.00000
  Tm5 Tm 0.75328 0.45799 0.95799 1.00000
  Tm6 Tm 0.16926 0.54201 0.04201 1.00000
  Hf1 Hf 0.00764 0.00000 1.00000 1.00000
  Hf2 Hf 0.00764 0.50000 0.50000 1.00000
  Hf3 Hf 0.75381 0.37251 0.37240 1.00000
  Hf4 Hf 0.49872 0.62749 0.62760 1.00000
  Hf5 Hf 0.49872 0.12760 0.12749 1.00000
  Hf6 Hf 0.75381 0.87240 0.87251 1.00000
  Ir1 Ir 0.75253 0.25002 0.75002 1.00000
  Ir2 Ir 0.75258 0.74998 0.24998 1.00000
  Ir3 Ir 0.08727 0.16636 0.16637 1.00000
  Ir4 Ir 0.42000 0.83364 0.83363 1.00000
  Ir5 Ir 0.42000 0.33363 0.33364 1.00000
  Ir6 Ir 0.08727 0.66637 0.66636 1.00000
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