Navigation

HEAS Data Platform · Materials Science Database

Pm4SmHo

Alexandria ALEX

Alex-ID: agm005748871 · Space group: C2/m (#12)

Basic Information

Formula
Pm4SmHo
Alex-ID
agm005748871
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.36
ų
Cell a
6.3299
Å
Cell b
6.3299
Å
Cell c
6.0365
Å
α angle
89.83
°
β angle
89.83
°
γ angle
56.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SmHo
Pm
4.00 · 66.7%
Sm
1.00 · 16.7%
Ho
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
0.1112
eV/atom
Corrected total energy
-27.6372
eV
Raw total energy
-27.6372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.9970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1111_spg65

Decomposition

PmSm2 Pm3SmHo4 Pm

Computed at

2023-07-31 02:01:21.127568

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: agm005748871).

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 agm005748871
data_agm005748871
_cell_length_a     6.32990
_cell_length_b     6.32991
_cell_length_c     6.03654
_cell_angle_alpha  89.82851
_cell_angle_beta   89.82875
_cell_angle_gamma  56.79004
_cell_volume       202.36418
_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 0.33554 0.33554 0.98233 1.00000
  Pm2 Pm 0.66446 0.66446 0.01767 1.00000
  Pm3 Pm 0.83636 0.83635 0.51904 1.00000
  Pm4 Pm 0.16364 0.16365 0.48096 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link