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LaPmErS3

Alexandria ALEX

Alex-ID: agm005035574 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaPmErS3
Alex-ID
agm005035574
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
304.16
ų
Cell a
3.9893
Å
Cell b
7.6392
Å
Cell c
10.1813
Å
α angle
101.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmErS3
La
2.00 · 16.7%
Pm
2.00 · 16.7%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
-2.1763
eV/atom
Corrected total energy
-79.3626
eV
Raw total energy
-75.3818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
6.8328
Total magnetisation
-0.8921
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

LaPm4S5 La3PmS4 La2Er3S5

Computed at

2022-07-10 02:37:46.339776

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: agm005035574).

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 agm005035574
data_agm005035574
_cell_length_a     3.98934
_cell_length_b     7.63917
_cell_length_c     10.18129
_cell_angle_alpha  101.39262
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.16361
_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 0.25000 0.17876 0.20358 1.00000
  La2 La 0.75000 0.82124 0.79642 1.00000
  Pm1 Pm 0.25000 0.19403 0.62037 1.00000
  Pm2 Pm 0.75000 0.80597 0.37963 1.00000
  Er1 Er 0.25000 0.66503 0.09391 1.00000
  Er2 Er 0.75000 0.33497 0.90609 1.00000
  S1 S 0.75000 0.90203 0.11105 1.00000
  S2 S 0.25000 0.09797 0.88895 1.00000
  S3 S 0.25000 0.81183 0.57493 1.00000
  S4 S 0.75000 0.18817 0.42507 1.00000
  S5 S 0.75000 0.46571 0.17474 1.00000
  S6 S 0.25000 0.53429 0.82526 1.00000
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