Navigation

HEAS Data Platform · Materials Science Database

Pm2Tm4Sc

Alexandria ALEX

Alex-ID: agm014332875 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Tm4Sc
Alex-ID
agm014332875
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.91
ų
Cell a
19.5523
Å
Cell b
19.5523
Å
Cell c
19.5523
Å
α angle
10.46
°
β angle
10.46
°
γ angle
10.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm4Sc
Pm
2.00 · 28.6%
Tm
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0362
eV/atom
Corrected total energy
-33.4653
eV
Raw total energy
-33.4653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6436
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

PmTm2 Sc

Computed at

2025-05-22 18:15:13

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: agm014332875).

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 agm014332875
data_agm014332875
_cell_length_a     19.55234
_cell_length_b     19.55234
_cell_length_c     19.55234
_cell_angle_alpha  10.45904
_cell_angle_beta   10.45904
_cell_angle_gamma  10.45904
_cell_volume       213.91480
_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 0.40604 0.40604 0.40604 1.00000
  Pm2 Pm 0.59396 0.59396 0.59396 1.00000
  Tm1 Tm 0.30977 0.30977 0.30977 1.00000
  Tm2 Tm 0.12164 0.12164 0.12164 1.00000
  Tm3 Tm 0.69023 0.69023 0.69023 1.00000
  Tm4 Tm 0.87836 0.87836 0.87836 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
Get direct link