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Pm7TmMg4

Alexandria ALEX

Alex-ID: agm003668864 · Space group: C2/m (#12)

Basic Information

Formula
Pm7TmMg4
Alex-ID
agm003668864
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.40
ų
Cell a
5.8288
Å
Cell b
9.2383
Å
Cell c
8.2146
Å
α angle
67.80
°
β angle
69.22
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7TmMg4
Pm
7.00 · 58.3%
Tm
1.00 · 8.3%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-42.4873
eV
Raw total energy
-42.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.0906
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

PmTm2 Pm PmMg

Computed at

2022-04-27 08:13:46.354366

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: agm003668864).

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 agm003668864
data_agm003668864
_cell_length_a     5.82877
_cell_length_b     9.23835
_cell_length_c     8.21460
_cell_angle_alpha  67.79908
_cell_angle_beta   69.21995
_cell_angle_gamma  71.61104
_cell_volume       374.40418
_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 0.80337 0.87795 0.51530 1.00000
  Pm2 Pm 0.19663 0.12205 0.48470 1.00000
  Pm3 Pm 0.08231 0.57363 0.26176 1.00000
  Pm4 Pm 0.91769 0.42637 0.73824 1.00000
  Pm5 Pm 0.25142 0.71375 0.78340 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.74858 0.28625 0.21660 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.53917 0.30590 0.61576 1.00000
  Mg2 Mg 0.46083 0.69410 0.38424 1.00000
  Mg3 Mg 0.67423 0.65509 0.99646 1.00000
  Mg4 Mg 0.32577 0.34491 0.00354 1.00000
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