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Pm3SmHo5

Alexandria ALEX

Alex-ID: agm005961392 · Space group: C2/c (#15)

Basic Information

Formula
Pm3SmHo5
Alex-ID
agm005961392
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
616.67
ų
Cell a
6.3478
Å
Cell b
9.6910
Å
Cell c
11.4401
Å
α angle
110.70
°
β angle
90.00
°
γ angle
109.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmHo5
Pm
6.00 · 33.3%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2965
eV/atom
Formation energy
0.2902
eV/atom
Corrected total energy
-78.5130
eV
Raw total energy
-78.5130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
27.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

Pm2SmHo6 Pm2Ho7 Pm3SmHo4

Computed at

2023-08-01 07:16:25.814415

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: agm005961392).

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 agm005961392
data_agm005961392
_cell_length_a     6.34779
_cell_length_b     9.69099
_cell_length_c     11.44008
_cell_angle_alpha  110.69582
_cell_angle_beta   90.00000
_cell_angle_gamma  109.11771
_cell_volume       616.67396
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.35689 0.34185 0.37242 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.64311 0.65815 0.62758 1.00000
  Pm5 Pm 0.98496 0.34185 0.87242 1.00000
  Pm6 Pm 0.01504 0.65815 0.12758 1.00000
  Sm1 Sm 0.59325 1.00000 0.75000 1.00000
  Sm2 Sm 0.40675 0.00000 0.25000 1.00000
  Ho1 Ho 0.11822 1.00000 0.75000 1.00000
  Ho2 Ho 0.53413 0.67882 0.98511 1.00000
  Ho3 Ho 0.88171 0.33886 0.21262 1.00000
  Ho4 Ho 0.46587 0.32118 0.01489 1.00000
  Ho5 Ho 0.54285 0.66114 0.28738 1.00000
  Ho6 Ho 0.88178 0.00000 0.25000 1.00000
  Ho7 Ho 0.14468 0.67882 0.48511 1.00000
  Ho8 Ho 0.85532 0.32118 0.51489 1.00000
  Ho9 Ho 0.45715 0.33886 0.71262 1.00000
  Ho10 Ho 0.11829 0.66114 0.78738 1.00000
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