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Pm3Tm3Sc5

Alexandria ALEX

Alex-ID: agm003375271 · Space group: P-62m (#189)

Basic Information

Formula
Pm3Tm3Sc5
Alex-ID
agm003375271
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
327.46
ų
Cell a
3.2898
Å
Cell b
10.7209
Å
Cell c
10.7209
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm3Sc5
Pm
3.00 · 27.3%
Tm
3.00 · 27.3%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3621
eV/atom
Formation energy
0.3588
eV/atom
Corrected total energy
-55.3770
eV
Raw total energy
-55.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4701
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Pm PmTm2 Sc

Computed at

2022-02-08 23:12:02.422534

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: agm003375271).

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 agm003375271
data_agm003375271
_cell_length_a     3.28981
_cell_length_b     10.72091
_cell_length_c     10.72091
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.46473
_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 0.66346 0.66346 1.00000
  Pm2 Pm 0.50000 0.00000 0.33654 1.00000
  Pm3 Pm 0.50000 0.33654 0.00000 1.00000
  Tm1 Tm 0.00000 0.40012 0.40012 1.00000
  Tm2 Tm 0.00000 0.59988 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.59988 1.00000
  Sc1 Sc 0.50000 0.33333 0.66667 1.00000
  Sc2 Sc 0.50000 0.66667 0.33333 1.00000
  Sc3 Sc 0.50000 0.15317 0.15317 1.00000
  Sc4 Sc 0.50000 0.00000 0.84683 1.00000
  Sc5 Sc 0.50000 0.84683 0.00000 1.00000
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