Navigation

HEAS Data Platform · Materials Science Database

Pm(TmMg2)6

Alexandria ALEX

Alex-ID: agm003686563 · Space group: R-3m (#166)

Basic Information

Formula
Pm(TmMg2)6
Alex-ID
agm003686563
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
562.15
ų
Cell a
8.6950
Å
Cell b
8.6950
Å
Cell c
8.6950
Å
α angle
105.97
°
β angle
105.97
°
γ angle
105.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(TmMg2)6
Pm
1.00 · 5.3%
Tm
6.00 · 31.6%
Mg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
0.2965
eV/atom
Corrected total energy
-45.0817
eV
Raw total energy
-45.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

TmMg2 TmMg PmMg3

Computed at

2022-04-28 09:05:43.399635

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: agm003686563).

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 agm003686563
data_agm003686563
_cell_length_a     8.69498
_cell_length_b     8.69498
_cell_length_c     8.69498
_cell_angle_alpha  105.96892
_cell_angle_beta   105.96892
_cell_angle_gamma  105.96892
_cell_volume       562.14709
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.70565 0.30965 0.30965 1.00000
  Tm2 Tm 0.30965 0.30965 0.70565 1.00000
  Tm3 Tm 0.30965 0.70565 0.30965 1.00000
  Tm4 Tm 0.69035 0.69035 0.29435 1.00000
  Tm5 Tm 0.29435 0.69035 0.69035 1.00000
  Tm6 Tm 0.69035 0.29435 0.69035 1.00000
  Mg1 Mg 0.89231 0.10769 0.50000 1.00000
  Mg2 Mg 0.88722 0.65496 0.65496 1.00000
  Mg3 Mg 0.65496 0.65496 0.88722 1.00000
  Mg4 Mg 0.34504 0.11278 0.34504 1.00000
  Mg5 Mg 0.34504 0.34504 0.11278 1.00000
  Mg6 Mg 0.11278 0.34504 0.34504 1.00000
  Mg7 Mg 0.10769 0.50000 0.89231 1.00000
  Mg8 Mg 0.50000 0.89231 0.10769 1.00000
  Mg9 Mg 0.10769 0.89231 0.50000 1.00000
  Mg10 Mg 0.89231 0.50000 0.10769 1.00000
  Mg11 Mg 0.50000 0.10769 0.89231 1.00000
  Mg12 Mg 0.65496 0.88722 0.65496 1.00000
Get direct link