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HEAS Data Platform · Materials Science Database

Pm7TmSc4

Alexandria ALEX

Alex-ID: agm006090751 · Space group: P-1 (#2)

Basic Information

Formula
Pm7TmSc4
Alex-ID
agm006090751
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.73
ų
Cell a
7.0745
Å
Cell b
9.3635
Å
Cell c
8.6889
Å
α angle
81.10
°
β angle
89.98
°
γ angle
40.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7TmSc4
Pm
7.00 · 58.3%
Tm
1.00 · 8.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-62.6428
eV
Raw total energy
-62.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
16.3350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Pm PmTm2 Sc

Computed at

2023-08-14 15:45:26.717209

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: agm006090751).

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 agm006090751
data_agm006090751
_cell_length_a     7.07447
_cell_length_b     9.36346
_cell_length_c     8.68894
_cell_angle_alpha  81.10399
_cell_angle_beta   89.98401
_cell_angle_gamma  40.96601
_cell_volume       366.73118
_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 0.75386 0.50305 0.00907 1.00000
  Pm2 Pm 0.24614 0.49695 0.99093 1.00000
  Pm3 Pm 0.96678 0.28783 0.65988 1.00000
  Pm4 Pm 0.03322 0.71217 0.34012 1.00000
  Pm5 Pm 0.22346 0.77718 0.66428 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.77654 0.22282 0.33572 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.52916 0.72880 0.33627 1.00000
  Sc2 Sc 0.47084 0.27120 0.66373 1.00000
  Sc3 Sc 0.71293 0.78624 0.65913 1.00000
  Sc4 Sc 0.28707 0.21376 0.34087 1.00000
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