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Pm2SmErS4

Alexandria ALEX

Alex-ID: agm034667828 · Space group: Imma (#74)

Basic Information

Formula
Pm2SmErS4
Alex-ID
agm034667828
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
358.60
ų
Cell a
7.9748
Å
Cell b
7.9748
Å
Cell c
7.9748
Å
α angle
120.20
°
β angle
119.81
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmErS4
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Er
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-2.3383
eV/atom
Corrected total energy
-108.0082
eV
Raw total energy
-102.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
8.1211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmSm4S5 PmEr4S5 Pm4SmS5

Computed at

2025-03-02 03:56:02

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: agm034667828).

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 agm034667828
data_agm034667828
_cell_length_a     7.97477
_cell_length_b     7.97477
_cell_length_c     7.97477
_cell_angle_alpha  120.20139
_cell_angle_beta   119.80659
_cell_angle_gamma  89.99343
_cell_volume       358.59685
_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 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  S1 S 0.26262 0.75074 0.51188 1.00000
  S2 S 0.73886 0.75074 0.98812 1.00000
  S3 S 0.26114 0.24926 0.01188 1.00000
  S4 S 0.73738 0.24926 0.48812 1.00000
  S5 S 0.74390 0.74541 0.50152 1.00000
  S6 S 0.74390 0.24238 0.99848 1.00000
  S7 S 0.25610 0.75762 0.00152 1.00000
  S8 S 0.25610 0.25459 0.49848 1.00000
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