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PmErS3

Alexandria ALEX

Alex-ID: agm003710170 · Space group: R-3 (#148)

Basic Information

Formula
PmErS3
Alex-ID
agm003710170
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
262.47
ų
Cell a
6.9872
Å
Cell b
6.9872
Å
Cell c
7.4044
Å
α angle
61.84
°
β angle
61.84
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErS3
Pm
2.00 · 20.0%
Er
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.4395
eV/atom
Corrected total energy
-67.7862
eV
Raw total energy
-63.8054
eV

Electronic Structure

Indirect band gap
2.4715
eV
Direct band gap
2.6267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Pm(ErS2)3 Pm2S3

Computed at

2022-04-18 00:58:09.771403

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: agm003710170).

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 agm003710170
data_agm003710170
_cell_length_a     6.98721
_cell_length_b     6.98718
_cell_length_c     7.40442
_cell_angle_alpha  61.83678
_cell_angle_beta   61.83979
_cell_angle_gamma  59.99322
_cell_volume       262.47185
_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 0.35529 0.35527 0.93423 1.00000
  Pm2 Pm 0.64471 0.64473 0.06578 1.00000
  Er1 Er 0.84798 0.84803 0.45601 1.00000
  Er2 Er 0.15202 0.15197 0.54400 1.00000
  S1 S 0.76491 0.44556 0.74684 1.00000
  S2 S 0.04278 0.76482 0.74676 1.00000
  S3 S 0.44554 0.04284 0.74677 1.00000
  S4 S 0.23509 0.55444 0.25316 1.00000
  S5 S 0.95722 0.23518 0.25323 1.00000
  S6 S 0.55446 0.95716 0.25323 1.00000
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