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PmSm7Ho4

Alexandria ALEX

Alex-ID: agm003670122 · Space group: C2/m (#12)

Basic Information

Formula
PmSm7Ho4
Alex-ID
agm003670122
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.69
ų
Cell a
5.9568
Å
Cell b
9.7145
Å
Cell c
8.5743
Å
α angle
61.45
°
β angle
69.67
°
γ angle
72.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm7Ho4
Pm
1.00 · 8.3%
Sm
7.00 · 58.3%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
0.2159
eV/atom
Corrected total energy
-53.5388
eV
Raw total energy
-53.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.8243
Total magnetisation
0.1381
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

PmSm3Ho4 Sm

Computed at

2022-04-20 13:18:00.804618

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: agm003670122).

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 agm003670122
data_agm003670122
_cell_length_a     5.95680
_cell_length_b     9.71452
_cell_length_c     8.57432
_cell_angle_alpha  61.44692
_cell_angle_beta   69.67392
_cell_angle_gamma  72.14600
_cell_volume       402.69286
_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
  Sm1 Sm 0.78524 0.88298 0.54654 1.00000
  Sm2 Sm 0.21476 0.11702 0.45346 1.00000
  Sm3 Sm 0.08484 0.55100 0.27933 1.00000
  Sm4 Sm 0.91516 0.44900 0.72067 1.00000
  Sm5 Sm 0.21132 0.76322 0.81415 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.78868 0.23678 0.18585 1.00000
  Ho1 Ho 0.57180 0.30193 0.55447 1.00000
  Ho2 Ho 0.42820 0.69807 0.44553 1.00000
  Ho3 Ho 0.67057 0.61521 0.04366 1.00000
  Ho4 Ho 0.32943 0.38479 0.95634 1.00000
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