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Pm3(SmHo2)4

Alexandria ALEX

Alex-ID: agm003385605 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(SmHo2)4
Alex-ID
agm003385605
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.08
ų
Cell a
6.7661
Å
Cell b
9.2907
Å
Cell c
9.2907
Å
α angle
87.39
°
β angle
111.35
°
γ angle
111.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmHo2)4
Pm
3.00 · 20.0%
Sm
4.00 · 26.7%
Ho
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3790
eV/atom
Formation energy
0.3734
eV/atom
Corrected total energy
-64.1725
eV
Raw total energy
-64.1725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

PmSm3Ho4 Pm(SmHo3)2 Pm3SmHo4

Computed at

2022-03-13 10:32:27.918570

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003385605).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003385605
data_agm003385605
_cell_length_a     6.76612
_cell_length_b     9.29070
_cell_length_c     9.29070
_cell_angle_alpha  87.38765
_cell_angle_beta   111.34883
_cell_angle_gamma  111.34883
_cell_volume       504.07968
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.52940 0.26745 0.26745 1.00000
  Ho2 Ho 0.00000 0.63986 0.36014 1.00000
  Ho3 Ho 0.00694 0.26683 0.26683 1.00000
  Ho4 Ho 0.50000 0.74448 0.25552 1.00000
  Ho5 Ho 0.50000 0.25552 0.74448 1.00000
  Ho6 Ho 0.99306 0.73317 0.73317 1.00000
  Ho7 Ho 0.00000 0.36014 0.63986 1.00000
  Ho8 Ho 0.47060 0.73255 0.73255 1.00000
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