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Tm2AlB2PdRu4

Alexandria ALEX

Alex-ID: agm011150141 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Tm2AlB2PdRu4
Alex-ID
agm011150141
元素数
5
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
284.92
ų
晶胞参数 a
9.5446
Å
晶胞参数 b
9.5446
Å
晶胞参数 c
3.1275
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
Tm2AlB2PdRu4
Tm
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Pd
2.00 · 10.0%
Ru
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-0.6058
eV/atom
校正后总能量
-148.7962
eV
原始总能量
-148.7962
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
9.0913
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2E4_44_spg127

分解产物

Tm2B6Ru Al3PdRu2 Tm3Pd5 Tm(BRu)4 Tm2AlB2Ru5

计算时间

2024-04-21 07:28:47.343024

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: agm011150141).

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 agm011150141
data_agm011150141
_cell_length_a     9.54464
_cell_length_b     9.54464
_cell_length_c     3.12753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.91817
_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 0.67751 0.17751 0.00000 1.00000
  Tm2 Tm 0.32249 0.82249 0.00000 1.00000
  Tm3 Tm 0.17751 0.32249 0.00000 1.00000
  Tm4 Tm 0.82249 0.67751 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.13279 0.63279 0.00000 1.00000
  B2 B 0.86721 0.36721 0.00000 1.00000
  B3 B 0.63279 0.86721 0.00000 1.00000
  B4 B 0.36721 0.13279 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.56882 0.71932 0.50000 1.00000
  Ru2 Ru 0.43118 0.28068 0.50000 1.00000
  Ru3 Ru 0.06882 0.78068 0.50000 1.00000
  Ru4 Ru 0.93118 0.21932 0.50000 1.00000
  Ru5 Ru 0.28068 0.56882 0.50000 1.00000
  Ru6 Ru 0.71932 0.43118 0.50000 1.00000
  Ru7 Ru 0.21932 0.06882 0.50000 1.00000
  Ru8 Ru 0.78068 0.93118 0.50000 1.00000
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