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PmY(ErS2)2

Alexandria ALEX

Alex-ID: agm041471402 · Space group: Imma (#74)

Basic Information

Formula
PmY(ErS2)2
Alex-ID
agm041471402
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
341.28
ų
Cell a
7.8440
Å
Cell b
7.8440
Å
Cell c
7.8440
Å
α angle
120.20
°
β angle
119.80
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(ErS2)2
Pm
2.00 · 12.5%
Y
2.00 · 12.5%
Er
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.3133
eV/atom
Corrected total energy
-110.7105
eV
Raw total energy
-105.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmY4S5 PmEr4S5 Pm4YS5

Computed at

2025-03-02 03:59:11

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: agm041471402).

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 agm041471402
data_agm041471402
_cell_length_a     7.84402
_cell_length_b     7.84402
_cell_length_c     7.84402
_cell_angle_alpha  120.19535
_cell_angle_beta   119.79846
_cell_angle_gamma  90.00570
_cell_volume       341.28279
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
  S1 S 0.23704 0.74813 0.48891 1.00000
  S2 S 0.75922 0.74813 0.01109 1.00000
  S3 S 0.24078 0.25187 0.98891 1.00000
  S4 S 0.76296 0.25187 0.51109 1.00000
  S5 S 0.75554 0.75178 0.49623 1.00000
  S6 S 0.75554 0.25931 0.00377 1.00000
  S7 S 0.24446 0.74069 0.99623 1.00000
  S8 S 0.24446 0.24822 0.50377 1.00000
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