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Pm3HoTm2

Alexandria ALEX

Alex-ID: agm003409293 · 空间群: C2/c (#15)

基础信息

化学式
Pm3HoTm2
Alex-ID
agm003409293
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
387.47
ų
晶胞参数 a
7.1564
Å
晶胞参数 b
6.1788
Å
晶胞参数 c
9.4652
Å
α 角
89.77
°
β 角
112.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3HoTm2
Pm
6.00 · 50.0%
Ho
2.00 · 16.7%
Tm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0273
eV/atom
形成能
0.0219
eV/atom
校正后总能量
-55.2841
eV
原始总能量
-55.2841
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
17.0099
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_845_spg15

分解产物

Pm3Ho5 Pm PmTm2

计算时间

2022-02-13 22:55:17.288528

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: agm003409293).

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 agm003409293
data_agm003409293
_cell_length_a     7.15636
_cell_length_b     6.17882
_cell_length_c     9.46516
_cell_angle_alpha  89.76691
_cell_angle_beta   112.21215
_cell_angle_gamma  90.00000
_cell_volume       387.46654
_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 0.62491 0.25000 0.00000 1.00000
  Pm2 Pm 0.37509 0.75000 1.00000 1.00000
  Pm3 Pm 0.04177 0.08322 0.33395 1.00000
  Pm4 Pm 0.70782 0.41678 0.66605 1.00000
  Pm5 Pm 0.29218 0.58322 0.33395 1.00000
  Pm6 Pm 0.95823 0.91678 0.66605 1.00000
  Ho1 Ho 0.87472 0.75000 0.00000 1.00000
  Ho2 Ho 0.12528 0.25000 1.00000 1.00000
  Tm1 Tm 0.79150 0.58274 0.33367 1.00000
  Tm2 Tm 0.54217 0.08274 0.33367 1.00000
  Tm3 Tm 0.45783 0.91726 0.66633 1.00000
  Tm4 Tm 0.20850 0.41726 0.66633 1.00000
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