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Tm4Ag2IrRu

Alexandria ALEX

Alex-ID: agm032159526 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tm4Ag2IrRu
Alex-ID
agm032159526
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
168.89
ų
晶胞参数 a
4.8037
Å
晶胞参数 b
4.8037
Å
晶胞参数 c
7.3189
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm4Ag2IrRu
Tm
4.00 · 50.0%
Ag
2.00 · 25.0%
Ir
1.00 · 12.5%
Ru
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
-0.5706
eV/atom
校正后总能量
-46.2905
eV
原始总能量
-46.2905
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
5.4767
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D4_467_spg10

分解产物

Tm6Ag3IrRu2 Tm5Ir3 Tm4AgIr3 TmAg2

计算时间

2025-03-02 02:13:48

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: agm032159526).

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 agm032159526
data_agm032159526
_cell_length_a     4.80369
_cell_length_b     4.80369
_cell_length_c     7.31891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.88718
_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 0.00000 0.50000 0.22720 1.00000
  Tm2 Tm 0.00000 0.50000 0.77280 1.00000
  Tm3 Tm 0.50000 0.00000 0.77280 1.00000
  Tm4 Tm 0.50000 0.00000 0.22720 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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