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HEAS Data Platform · Materials Science Database

PmSc4Cl12

Alexandria ALEX

Alex-ID: agm099644476 · Space group: P1 (#1)

Basic Information

Formula
PmSc4Cl12
Alex-ID
agm099644476
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
464.59
ų
Cell a
5.1746
Å
Cell b
8.8789
Å
Cell c
10.5228
Å
α angle
88.00
°
β angle
90.07
°
γ angle
74.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc4Cl12
Pm
1.00 · 5.9%
Sc
4.00 · 23.5%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-2.3178
eV/atom
Corrected total energy
-84.5249
eV
Raw total energy
-84.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.5460
Total magnetisation
1.7954
μB

Additional Information

Prototype ID

AB4C12_369_spg1

Decomposition

Sc2Cl3 ScCl3 PmCl3

Computed at

2025-04-13 11:42:43

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: agm099644476).

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 agm099644476
data_agm099644476
_cell_length_a     5.17462
_cell_length_b     8.87893
_cell_length_c     10.52284
_cell_angle_alpha  87.99867
_cell_angle_beta   90.07305
_cell_angle_gamma  74.06715
_cell_volume       464.58712
_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 0.66776 0.73100 0.77137 1.00000
  Sc1 Sc 0.82856 0.93637 0.15538 1.00000
  Sc2 Sc 0.81956 0.42578 0.02547 1.00000
  Sc3 Sc 0.46977 0.14473 0.51770 1.00000
  Sc4 Sc 0.82755 0.41322 0.50648 1.00000
  Cl1 Cl 0.66614 0.73920 0.04285 1.00000
  Cl2 Cl 0.97302 0.11912 0.01757 1.00000
  Cl3 Cl 0.68062 0.71975 0.51740 1.00000
  Cl4 Cl 0.31778 0.43448 0.51806 1.00000
  Cl5 Cl 0.51083 0.05818 0.74303 1.00000
  Cl6 Cl 0.82910 0.40937 0.76293 1.00000
  Cl7 Cl 0.47749 0.09787 0.28167 1.00000
  Cl8 Cl 0.31991 0.42599 0.01477 1.00000
  Cl9 Cl 0.14469 0.78030 0.81081 1.00000
  Cl10 Cl 0.98256 0.11330 0.51433 1.00000
  Cl11 Cl 0.15956 0.78123 0.28133 1.00000
  Cl12 Cl 0.82512 0.42011 0.26883 1.00000
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