Navigation

HEAS Data Platform · Materials Science Database

Pm4Sm8Mg

Alexandria ALEX

Alex-ID: agm006089481 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Sm8Mg
Alex-ID
agm006089481
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.10
ų
Cell a
7.2938
Å
Cell b
7.2938
Å
Cell c
10.5786
Å
α angle
90.00
°
β angle
110.17
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm8Mg
Pm
4.00 · 30.8%
Sm
8.00 · 61.5%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.1737
eV/atom
Corrected total energy
-56.1277
eV
Raw total energy
-56.1277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
18.3562
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

PmSmMg2 PmSm2 Sm

Computed at

2023-08-30 14:14:13.811470

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: agm006089481).

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 agm006089481
data_agm006089481
_cell_length_a     7.29382
_cell_length_b     7.29383
_cell_length_c     10.57864
_cell_angle_alpha  89.99988
_cell_angle_beta   110.16620
_cell_angle_gamma  120.00000
_cell_volume       447.10296
_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 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.57267 0.78633 0.35900 1.00000
  Sm2 Sm 0.42733 0.21367 0.64100 1.00000
  Sm3 Sm 0.50724 0.25362 0.29227 1.00000
  Sm4 Sm 0.96135 0.21497 0.70773 1.00000
  Sm5 Sm 0.49276 0.74638 0.70773 1.00000
  Sm6 Sm 0.96134 0.74638 0.70773 1.00000
  Sm7 Sm 0.03866 0.25362 0.29227 1.00000
  Sm8 Sm 0.03865 0.78503 0.29227 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
Get direct link