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Tm4AlIr

Alexandria ALEX

Alex-ID: agm003746038 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Tm4AlIr
Alex-ID
agm003746038
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
308.42
ų
晶胞参数 a
5.9160
Å
晶胞参数 b
8.7440
Å
晶胞参数 c
7.7145
Å
α 角
115.06
°
β 角
99.90
°
γ 角
111.92
°

组成

元素组成（原子分数）
组成信息
化学式
Tm4AlIr
Tm
8.00 · 66.7%
Al
2.00 · 16.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0860
eV/atom
形成能
-0.4940
eV/atom
校正后总能量
-66.9134
eV
原始总能量
-66.9134
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0421
eV
费米能级态密度
10.0535
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Tm4AlIr

计算时间

2022-04-18 06:31:27.074746

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: agm003746038).

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 agm003746038
data_agm003746038
_cell_length_a     5.91600
_cell_length_b     8.74399
_cell_length_c     7.71445
_cell_angle_alpha  115.06258
_cell_angle_beta   99.89844
_cell_angle_gamma  111.91652
_cell_volume       308.42428
_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 0.09675 0.21320 0.85033 1.00000
  Tm2 Tm 0.76714 0.71637 0.65435 1.00000
  Tm3 Tm 0.25358 0.63713 0.85033 1.00000
  Tm4 Tm 0.38721 0.93798 0.65435 1.00000
  Tm5 Tm 0.61279 0.06202 0.34565 1.00000
  Tm6 Tm 0.74642 0.36287 0.14967 1.00000
  Tm7 Tm 0.23286 0.28363 0.34565 1.00000
  Tm8 Tm 0.90325 0.78680 0.14967 1.00000
  Al1 Al 0.37435 0.62435 0.24870 1.00000
  Al2 Al 0.62565 0.37565 0.75130 1.00000
  Ir1 Ir 0.24985 0.99985 0.99970 1.00000
  Ir2 Ir 0.75015 0.00015 0.00030 1.00000
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