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Pm2In2Ge

Alexandria ALEX

Alex-ID: agm003406232 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2In2Ge
Alex-ID
agm003406232
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.37
ų
Cell a
4.0088
Å
Cell b
4.0088
Å
Cell c
9.3015
Å
α angle
102.44
°
β angle
102.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2In2Ge
Pm
2.00 · 40.0%
In
2.00 · 40.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4102
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-20.7710
eV
Raw total energy
-20.7710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
5.1499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

PmIn3 Pm3In5 PmGe

Computed at

2022-02-10 16:18:00.621755

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: agm003406232).

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 agm003406232
data_agm003406232
_cell_length_a     4.00881
_cell_length_b     4.00881
_cell_length_c     9.30154
_cell_angle_alpha  102.44437
_cell_angle_beta   102.44437
_cell_angle_gamma  90.00000
_cell_volume       142.37031
_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 0.41102 0.41102 0.82204 1.00000
  Pm2 Pm 0.58898 0.58898 0.17796 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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