Navigation

HEAS Data Platform · Materials Science Database

PmErSbS

Alexandria ALEX

Alex-ID: agm005199730 · Space group: R3m (#160)

Basic Information

Formula
PmErSbS
Alex-ID
agm005199730
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
106.85
ų
Cell a
4.0859
Å
Cell b
4.0865
Å
Cell c
7.7569
Å
α angle
90.01
°
β angle
105.27
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErSbS
Pm
1.00 · 25.0%
Er
1.00 · 25.0%
Sb
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-1.5608
eV/atom
Corrected total energy
-23.8065
eV
Raw total energy
-23.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2258
eV
DOS at Fermi level
1.7818
Total magnetisation
0.5513
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

PmEr4S5 PmSb ErSb

Computed at

2022-07-10 18:52:09.026658

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: agm005199730).

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 agm005199730
data_agm005199730
_cell_length_a     4.08588
_cell_length_b     4.08649
_cell_length_c     7.75692
_cell_angle_alpha  90.00589
_cell_angle_beta   105.26689
_cell_angle_gamma  120.00051
_cell_volume       106.85138
_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 0.97406 0.38511 0.37419 1.00000
  Er1 Er 0.29621 0.54594 0.85754 1.00000
  Sb1 Sb 0.12728 0.96161 0.10407 1.00000
  S1 S 0.48034 0.13813 0.63386 1.00000
Get direct link