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Pm3Nd(ErS3)2

Alexandria ALEX

Alex-ID: agm035290799 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd(ErS3)2
Alex-ID
agm035290799
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.47
ų
Cell a
8.9066
Å
Cell b
8.9066
Å
Cell c
8.0120
Å
α angle
76.93
°
β angle
103.07
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd(ErS3)2
Pm
3.00 · 25.0%
Nd
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-2.3397
eV/atom
Corrected total energy
-80.9915
eV
Raw total energy
-77.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
5.3069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

Pm4ErS5 Nd2Er3S5 Pm4NdS5

Computed at

2025-02-13 09:52:04

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: agm035290799).

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 agm035290799
data_agm035290799
_cell_length_a     8.90660
_cell_length_b     8.90660
_cell_length_c     8.01199
_cell_angle_alpha  76.92546
_cell_angle_beta   103.07454
_cell_angle_gamma  154.26125
_cell_volume       268.47454
_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 0.00000 1.00000
  Pm2 Pm 0.83683 0.16317 0.66605 1.00000
  Pm3 Pm 0.16317 0.83683 0.33395 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83418 0.16582 0.16842 1.00000
  Er2 Er 0.16582 0.83418 0.83158 1.00000
  S1 S 0.33072 0.66928 0.40357 1.00000
  S2 S 0.67060 0.32940 0.07483 1.00000
  S3 S 0.66928 0.33072 0.59643 1.00000
  S4 S 0.00541 0.99459 0.75510 1.00000
  S5 S 0.99459 0.00541 0.24490 1.00000
  S6 S 0.32940 0.67060 0.92517 1.00000
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