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Tm3ScPd3

Alexandria ALEX

Alex-ID: agm003545482 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm3ScPd3
Alex-ID
agm003545482
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
316.12
ų
晶胞参数 a
6.7711
Å
晶胞参数 b
6.7711
Å
晶胞参数 c
6.9550
Å
α 角
91.93
°
β 角
91.93
°
γ 角
96.95
°

组成

元素组成（原子分数）
组成信息
化学式
Tm3ScPd3
Tm
6.00 · 42.9%
Sc
2.00 · 14.3%
Pd
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1129
eV/atom
形成能
-0.7202
eV/atom
校正后总能量
-80.7318
eV
原始总能量
-80.7318
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0309
eV
费米能级态密度
10.2009
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

Sc2Pd Tm2Pd TmPd

计算时间

2022-04-04 07:28:12.202259

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: agm003545482).

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 agm003545482
data_agm003545482
_cell_length_a     6.77106
_cell_length_b     6.77106
_cell_length_c     6.95502
_cell_angle_alpha  91.93293
_cell_angle_beta   91.93293
_cell_angle_gamma  96.94912
_cell_volume       316.11638
_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 0.65251 0.65251 0.36875 1.00000
  Tm2 Tm 0.17522 0.82478 0.50000 1.00000
  Tm3 Tm 0.82478 0.17522 0.50000 1.00000
  Tm4 Tm 0.25640 0.74360 0.00000 1.00000
  Tm5 Tm 0.74360 0.25640 0.00000 1.00000
  Tm6 Tm 0.34749 0.34749 0.63125 1.00000
  Sc1 Sc 0.74001 0.74001 0.88276 1.00000
  Sc2 Sc 0.25999 0.25999 0.11724 1.00000
  Pd1 Pd 0.93886 0.93886 0.18862 1.00000
  Pd2 Pd 0.97256 0.50580 0.71859 1.00000
  Pd3 Pd 0.50580 0.97256 0.71859 1.00000
  Pd4 Pd 0.02744 0.49420 0.28141 1.00000
  Pd5 Pd 0.49420 0.02744 0.28141 1.00000
  Pd6 Pd 0.06114 0.06114 0.81138 1.00000
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