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Pm6Tm3Sc

Alexandria ALEX

Alex-ID: agm005996205 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Tm3Sc
Alex-ID
agm005996205
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
330.17
ų
Cell a
9.7964
Å
Cell b
9.7964
Å
Cell c
6.9117
Å
α angle
44.87
°
β angle
44.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Tm3Sc
Pm
6.00 · 60.0%
Tm
3.00 · 30.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
0.2156
eV/atom
Corrected total energy
-46.0935
eV
Raw total energy
-46.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9990
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Pm PmTm2 Sc

Computed at

2023-09-21 14:33:26

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: agm005996205).

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 agm005996205
data_agm005996205
_cell_length_a     9.79644
_cell_length_b     9.79644
_cell_length_c     6.91169
_cell_angle_alpha  44.87190
_cell_angle_beta   44.87191
_cell_angle_gamma  60.00000
_cell_volume       330.17185
_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 0.93320 0.60301 0.20341 1.00000
  Pm2 Pm 0.26038 0.93320 0.20341 1.00000
  Pm3 Pm 0.60301 0.26038 0.20341 1.00000
  Pm4 Pm 0.09485 0.43859 0.70067 1.00000
  Pm5 Pm 0.76590 0.09485 0.70067 1.00000
  Pm6 Pm 0.43859 0.76590 0.70067 1.00000
  Tm1 Tm 0.35130 0.35130 0.94610 1.00000
  Tm2 Tm 0.60511 0.60511 0.18468 1.00000
  Tm3 Tm 0.09664 0.09664 0.71009 1.00000
  Sc1 Sc 0.85104 0.85104 0.44689 1.00000
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