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Pm3(TmSc2)2

Alexandria ALEX

Alex-ID: agm005651248 · Space group: P-1 (#2)

Basic Information

Formula
Pm3(TmSc2)2
Alex-ID
agm005651248
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
521.85
ų
Cell a
6.5638
Å
Cell b
10.6580
Å
Cell c
9.3341
Å
α angle
72.63
°
β angle
60.40
°
γ angle
68.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(TmSc2)2
Pm
6.00 · 33.3%
Tm
4.00 · 22.2%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-96.1175
eV
Raw total energy
-96.1175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
30.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1196_spg2

Decomposition

Pm PmTm2 Sc

Computed at

2023-06-28 07:58:22.308772

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: agm005651248).

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 agm005651248
data_agm005651248
_cell_length_a     6.56379
_cell_length_b     10.65799
_cell_length_c     9.33410
_cell_angle_alpha  72.63390
_cell_angle_beta   60.39580
_cell_angle_gamma  68.22907
_cell_volume       521.84908
_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 0.83184 0.96938 0.81419 1.00000
  Pm2 Pm 0.49207 0.29607 0.83206 1.00000
  Pm3 Pm 0.16816 0.03062 0.18581 1.00000
  Pm4 Pm 0.50793 0.70393 0.16794 1.00000
  Pm5 Pm 0.26582 0.44861 0.52160 1.00000
  Pm6 Pm 0.73418 0.55139 0.47840 1.00000
  Tm1 Tm 0.37886 0.87457 0.83220 1.00000
  Tm2 Tm 0.85460 0.36825 0.16352 1.00000
  Tm3 Tm 0.62114 0.12543 0.16780 1.00000
  Tm4 Tm 0.14540 0.63175 0.83648 1.00000
  Sc1 Sc 0.59638 0.11604 0.52187 1.00000
  Sc2 Sc 0.04712 0.20913 0.83273 1.00000
  Sc3 Sc 0.40362 0.88396 0.47813 1.00000
  Sc4 Sc 0.95288 0.79087 0.16727 1.00000
  Sc5 Sc 0.92864 0.78815 0.52371 1.00000
  Sc6 Sc 0.29240 0.45925 0.16133 1.00000
  Sc7 Sc 0.07136 0.21185 0.47629 1.00000
  Sc8 Sc 0.70760 0.54075 0.83867 1.00000
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