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PmThSc3

Alexandria ALEX

Alex-ID: agm003706331 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PmThSc3
Alex-ID
agm003706331
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
553.51
ų
晶胞参数 a
3.4505
Å
晶胞参数 b
6.7169
Å
晶胞参数 c
23.8820
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
PmThSc3
Pm
4.00 · 20.0%
Th
4.00 · 20.0%
Sc
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
0.0594
eV/atom
校正后总能量
-123.4823
eV
原始总能量
-123.4823
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
27.0648
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5370_spg62

分解产物

Pm Th Sc

计算时间

2022-05-02 10:36:08.071995

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: agm003706331).

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 agm003706331
data_agm003706331
_cell_length_a     3.45052
_cell_length_b     6.71692
_cell_length_c     23.88201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.51079
_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
  Pm1 Pm 0.25000 0.10570 0.34702 1.00000
  Pm2 Pm 0.75000 0.89430 0.65298 1.00000
  Pm3 Pm 0.75000 0.39430 0.84702 1.00000
  Pm4 Pm 0.25000 0.60570 0.15298 1.00000
  Th1 Th 0.25000 0.63035 0.55079 1.00000
  Th2 Th 0.75000 0.36965 0.44921 1.00000
  Th3 Th 0.75000 0.86965 0.05079 1.00000
  Th4 Th 0.25000 0.13035 0.94921 1.00000
  Sc1 Sc 0.75000 0.35668 0.25177 1.00000
  Sc2 Sc 0.25000 0.63411 0.95196 1.00000
  Sc3 Sc 0.25000 0.10921 0.15020 1.00000
  Sc4 Sc 0.25000 0.60921 0.34980 1.00000
  Sc5 Sc 0.25000 0.13411 0.54804 1.00000
  Sc6 Sc 0.75000 0.39079 0.65020 1.00000
  Sc7 Sc 0.25000 0.14332 0.75177 1.00000
  Sc8 Sc 0.75000 0.89079 0.84980 1.00000
  Sc9 Sc 0.75000 0.36589 0.04804 1.00000
  Sc10 Sc 0.75000 0.85668 0.24823 1.00000
  Sc11 Sc 0.75000 0.86589 0.45196 1.00000
  Sc12 Sc 0.25000 0.64332 0.74823 1.00000
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