Pr(Er2S3)2

Alexandria ALEX

Alex-ID: agm006081007 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pr(Er2S3)2

Alex-ID

agm006081007

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

487.04

Å³

Cell a

3.8543

Cell b

6.6711

Cell c

19.7857

α angle

90.00

β angle

90.00

γ angle

106.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr(Er2S3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0249

eV/atom

Formation energy

-2.3939

eV/atom

Corrected total energy

-148.2666

Raw total energy

-140.3050

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0492

DOS at Fermi level

6.3094

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Er5S6 Pr4(ErS2)11 PrS

Computed at

2023-10-09 03:51:00

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: agm006081007).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006081007
data_agm006081007
_cell_length_a     3.85426
_cell_length_b     6.67111
_cell_length_c     19.78566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.79076
_cell_volume       487.04365
_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
  Pr1 Pr 0.65410 0.30821 0.25000 1.00000
  Pr2 Pr 0.34590 0.69179 0.75000 1.00000
  Er1 Er 0.86162 0.72324 0.53908 1.00000
  Er2 Er 0.40741 0.81483 0.12585 1.00000
  Er3 Er 0.13838 0.27676 0.46092 1.00000
  Er4 Er 0.59259 0.18517 0.87415 1.00000
  Er5 Er 0.86162 0.72324 0.96092 1.00000
  Er6 Er 0.13838 0.27676 0.03908 1.00000
  Er7 Er 0.59259 0.18517 0.62585 1.00000
  Er8 Er 0.40741 0.81483 0.37415 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.04621 0.09242 0.33655 1.00000
  S4 S 0.95379 0.90758 0.66345 1.00000
  S5 S 0.95379 0.90758 0.83655 1.00000
  S6 S 0.04621 0.09242 0.16345 1.00000
  S7 S 0.76786 0.53571 0.41153 1.00000
  S8 S 0.23214 0.46429 0.58847 1.00000
  S9 S 0.23214 0.46429 0.91153 1.00000
  S10 S 0.76786 0.53571 0.08847 1.00000
  S11 S 0.31858 0.63717 0.25000 1.00000
  S12 S 0.68142 0.36283 0.75000 1.00000

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