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PmGe3Mo

Alexandria ALEX

Alex-ID: agm003715664 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PmGe3Mo
Alex-ID
agm003715664
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
405.38
ų
Cell a
5.5132
Å
Cell b
8.6462
Å
Cell c
8.6462
Å
α angle
100.28
°
β angle
91.00
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGe3Mo
Pm
4.00 · 20.0%
Ge
12.00 · 60.0%
Mo
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-121.6133
eV
Raw total energy
-121.6133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.5282
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC3_3628_spg15

Decomposition

Pm3Ge5 GeMo3 Ge2Mo

Computed at

2022-04-15 22:24:13.709052

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: agm003715664).

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 agm003715664
data_agm003715664
_cell_length_a     5.51317
_cell_length_b     8.64621
_cell_length_c     8.64621
_cell_angle_alpha  100.27874
_cell_angle_beta   91.00228
_cell_angle_gamma  91.00228
_cell_volume       405.38251
_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 0.51007 0.57878 0.75099 1.00000
  Pm2 Pm 0.98993 0.24901 0.42122 1.00000
  Pm3 Pm 0.48993 0.42122 0.24901 1.00000
  Pm4 Pm 0.01007 0.75099 0.57878 1.00000
  Ge1 Ge 0.06333 0.74527 0.92094 1.00000
  Ge2 Ge 0.43667 0.07906 0.25473 1.00000
  Ge3 Ge 0.93667 0.25473 0.07906 1.00000
  Ge4 Ge 0.56333 0.92094 0.74527 1.00000
  Ge5 Ge 0.33944 0.32672 0.90925 1.00000
  Ge6 Ge 0.16056 0.09075 0.67328 1.00000
  Ge7 Ge 0.66056 0.67328 0.09075 1.00000
  Ge8 Ge 0.83944 0.90925 0.32672 1.00000
  Ge9 Ge 0.00133 0.44869 0.75136 1.00000
  Ge10 Ge 0.49867 0.24864 0.55131 1.00000
  Ge11 Ge 0.99867 0.55131 0.24864 1.00000
  Ge12 Ge 0.50133 0.75136 0.44869 1.00000
  Mo1 Mo 0.75000 0.95962 0.04038 1.00000
  Mo2 Mo 0.25000 0.04038 0.95962 1.00000
  Mo3 Mo 0.75000 0.19338 0.80662 1.00000
  Mo4 Mo 0.25000 0.80662 0.19338 1.00000
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