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Pm3Sm4Ho5

Alexandria ALEX

Alex-ID: agm005698929 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Sm4Ho5
Alex-ID
agm005698929
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.16
ų
Cell a
7.1784
Å
Cell b
11.3522
Å
Cell c
12.9415
Å
α angle
151.29
°
β angle
56.35
°
γ angle
129.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm4Ho5
Pm
3.00 · 25.0%
Sm
4.00 · 33.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-55.8335
eV
Raw total energy
-55.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
15.4962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PmSm3Ho4 PmSm2 Pm3SmHo4

Computed at

2023-06-29 13:05:37.858487

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: agm005698929).

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 agm005698929
data_agm005698929
_cell_length_a     7.17839
_cell_length_b     11.35216
_cell_length_c     12.94153
_cell_angle_alpha  151.29316
_cell_angle_beta   56.34974
_cell_angle_gamma  129.27081
_cell_volume       392.15652
_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 0.58165 0.16475 0.33232 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41835 0.83525 0.66768 1.00000
  Sm1 Sm 0.91756 0.83576 0.66811 1.00000
  Sm2 Sm 0.83114 0.66317 0.83208 1.00000
  Sm3 Sm 0.16886 0.33683 0.16792 1.00000
  Sm4 Sm 0.08244 0.16424 0.33189 1.00000
  Ho1 Ho 0.33104 0.66563 0.83440 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.75068 0.50043 0.00032 1.00000
  Ho4 Ho 0.24932 0.49957 0.99968 1.00000
  Ho5 Ho 0.66896 0.33437 0.16560 1.00000
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