Navigation

HEAS Data Platform · Materials Science Database

PmMg3Ge2

Alexandria ALEX

Alex-ID: agm015508718 · Space group: C2/m (#12)

Basic Information

Formula
PmMg3Ge2
Alex-ID
agm015508718
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.49
ų
Cell a
8.6447
Å
Cell b
8.6447
Å
Cell c
8.2637
Å
α angle
60.71
°
β angle
119.29
°
γ angle
150.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMg3Ge2
Pm
2.00 · 16.7%
Mg
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.3769
eV/atom
Corrected total energy
-42.0613
eV
Raw total energy
-42.0613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1872
eV
DOS at Fermi level
3.5743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

PmMgGe Mg2Ge

Computed at

2025-04-14 03:22:53

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: agm015508718).

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 agm015508718
data_agm015508718
_cell_length_a     8.64465
_cell_length_b     8.64465
_cell_length_c     8.26372
_cell_angle_alpha  60.71480
_cell_angle_beta   119.28520
_cell_angle_gamma  150.35240
_cell_volume       263.48572
_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 0.14324 0.85676 0.71660 1.00000
  Pm2 Pm 0.85676 0.14324 0.28340 1.00000
  Mg1 Mg 0.68931 0.31069 0.42532 1.00000
  Mg2 Mg 0.05007 0.94993 0.22036 1.00000
  Mg3 Mg 0.39373 0.60627 0.99664 1.00000
  Mg4 Mg 0.60627 0.39373 0.00336 1.00000
  Mg5 Mg 0.94993 0.05007 0.77964 1.00000
  Mg6 Mg 0.31069 0.68931 0.57468 1.00000
  Ge1 Ge 0.51425 0.48575 0.36471 1.00000
  Ge2 Ge 0.48575 0.51425 0.63529 1.00000
  Ge3 Ge 0.20814 0.79186 0.17930 1.00000
  Ge4 Ge 0.79186 0.20814 0.82070 1.00000
Get direct link