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Tm3Nb3(B2Ru5)2

Alexandria ALEX

Alex-ID: agm009746514 · 空间群: Amm2 (#38)

基础信息

化学式
Tm3Nb3(B2Ru5)2
Alex-ID
agm009746514
元素数
4
位点数
20
空间群
Amm2 (#38)
晶系
orthorhombic
体积
285.44
ų
晶胞参数 a
9.5984
Å
晶胞参数 b
9.5984
Å
晶胞参数 c
3.0983
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.25
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3Nb3(B2Ru5)2
Tm
3.00 · 15.0%
Nb
3.00 · 15.0%
B
4.00 · 20.0%
Ru
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5201
eV/atom
校正后总能量
-173.4934
eV
原始总能量
-173.4934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0424
eV
费米能级态密度
12.4769
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C4D10_0_spg38

分解产物

Tm3Nb3(B2Ru5)2

计算时间

2024-10-02 21:58:31.405646

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: agm009746514).

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 agm009746514
data_agm009746514
_cell_length_a     9.59843
_cell_length_b     9.59843
_cell_length_c     3.09828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.24885
_cell_volume       285.44129
_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 0.17514 0.17514 0.00000 1.00000
  Tm2 Tm 0.67624 0.32477 0.00000 1.00000
  Tm3 Tm 0.32477 0.67624 0.00000 1.00000
  Nb1 Nb 0.00116 0.49656 0.00000 1.00000
  Nb2 Nb 0.49656 0.00116 0.00000 1.00000
  Nb3 Nb 0.82446 0.82446 0.00000 1.00000
  B1 B 0.62275 0.62275 0.00000 1.00000
  B2 B 0.38217 0.38217 0.00000 1.00000
  B3 B 0.87648 0.11795 0.00000 1.00000
  B4 B 0.11795 0.87648 0.00000 1.00000
  Ru1 Ru 0.50365 0.50365 0.50000 1.00000
  Ru2 Ru 0.99199 0.99199 0.50000 1.00000
  Ru3 Ru 0.78654 0.58254 0.50000 1.00000
  Ru4 Ru 0.21957 0.43097 0.50000 1.00000
  Ru5 Ru 0.71884 0.06018 0.50000 1.00000
  Ru6 Ru 0.27834 0.92968 0.50000 1.00000
  Ru7 Ru 0.92968 0.27834 0.50000 1.00000
  Ru8 Ru 0.06018 0.71884 0.50000 1.00000
  Ru9 Ru 0.43097 0.21957 0.50000 1.00000
  Ru10 Ru 0.58254 0.78654 0.50000 1.00000
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