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Pm3SmS6

Alexandria ALEX

Alex-ID: agm005985481 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3SmS6
Alex-ID
agm005985481
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
504.76
ų
Cell a
4.0702
Å
Cell b
11.2751
Å
Cell c
11.5772
Å
α angle
108.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmS6
Pm
6.00 · 30.0%
Sm
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-2.4440
eV/atom
Corrected total energy
-136.3606
eV
Raw total energy
-128.3991
eV

Electronic Structure

Indirect band gap
1.0675
eV
Direct band gap
1.0675
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

PmSmS3 Pm2S3

Computed at

2023-09-22 09:57:18

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: agm005985481).

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 agm005985481
data_agm005985481
_cell_length_a     4.07021
_cell_length_b     11.27509
_cell_length_c     11.57717
_cell_angle_alpha  108.18628
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.75877
_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 0.75000 0.43064 0.83062 1.00000
  Pm2 Pm 0.25000 0.56936 0.16938 1.00000
  Pm3 Pm 0.75000 0.68246 0.50476 1.00000
  Pm4 Pm 0.25000 0.31754 0.49524 1.00000
  Pm5 Pm 0.75000 0.16125 0.08349 1.00000
  Pm6 Pm 0.25000 0.83875 0.91651 1.00000
  Sm1 Sm 0.75000 0.04414 0.68832 1.00000
  Sm2 Sm 0.25000 0.95586 0.31168 1.00000
  S1 S 0.75000 0.47715 0.61172 1.00000
  S2 S 0.25000 0.52285 0.38828 1.00000
  S3 S 0.75000 0.91720 0.09965 1.00000
  S4 S 0.25000 0.08280 0.90035 1.00000
  S5 S 0.75000 0.40126 0.06554 1.00000
  S6 S 0.25000 0.59874 0.93446 1.00000
  S7 S 0.75000 0.74771 0.27815 1.00000
  S8 S 0.25000 0.25229 0.72185 1.00000
  S9 S 0.75000 0.11012 0.46152 1.00000
  S10 S 0.25000 0.88988 0.53848 1.00000
  S11 S 0.75000 0.81213 0.75108 1.00000
  S12 S 0.25000 0.18787 0.24892 1.00000
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