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La2Pm(PrS2)3

Alexandria ALEX

Alex-ID: agm036747489 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm(PrS2)3
Alex-ID
agm036747489
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.61
ų
Cell a
9.2104
Å
Cell b
9.2104
Å
Cell c
8.1699
Å
α angle
76.85
°
β angle
103.15
°
γ angle
154.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm(PrS2)3
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Pr
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.4090
eV/atom
Corrected total energy
-82.6302
eV
Raw total energy
-78.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
5.4650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

La2PrS3 LaPm4S5 LaPr2S3

Computed at

2025-02-13 09:40:43

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: agm036747489).

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 agm036747489
data_agm036747489
_cell_length_a     9.21037
_cell_length_b     9.21037
_cell_length_c     8.16991
_cell_angle_alpha  76.84878
_cell_angle_beta   103.15122
_cell_angle_gamma  154.07691
_cell_volume       294.60797
_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
  La1 La 0.16568 0.83432 0.83235 1.00000
  La2 La 0.83432 0.16568 0.16765 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16678 0.83322 0.33383 1.00000
  Pr3 Pr 0.83322 0.16678 0.66617 1.00000
  S1 S 0.66495 0.33505 0.58136 1.00000
  S2 S 0.33344 0.66656 0.91554 1.00000
  S3 S 0.33505 0.66495 0.41864 1.00000
  S4 S 0.00103 0.99897 0.25476 1.00000
  S5 S 0.99897 0.00103 0.74524 1.00000
  S6 S 0.66656 0.33344 0.08446 1.00000
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