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Pm2AlInGe

Alexandria ALEX

Alex-ID: agm005000784 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pm2AlInGe
Alex-ID
agm005000784
Elements
4
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
265.28
ų
Cell a
4.5778
Å
Cell b
7.7560
Å
Cell c
7.4716
Å
α angle
90.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AlInGe
Pm
4.00 · 40.0%
Al
2.00 · 20.0%
In
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.5354
eV/atom
Corrected total energy
-46.6213
eV
Raw total energy
-46.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.8370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1543_spg11

Decomposition

PmIn3 Pm3In5 PmAl2 PmGe

Computed at

2022-07-03 21:24:56.288358

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: agm005000784).

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 agm005000784
data_agm005000784
_cell_length_a     4.57779
_cell_length_b     7.75599
_cell_length_c     7.47158
_cell_angle_alpha  90.03675
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.28051
_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 0.75000 0.78293 0.50302 1.00000
  Pm2 Pm 0.75000 0.78232 0.99710 1.00000
  Pm3 Pm 0.25000 0.21707 0.49698 1.00000
  Pm4 Pm 0.25000 0.21768 0.00290 1.00000
  Al1 Al 0.25000 0.58987 0.74899 1.00000
  Al2 Al 0.75000 0.41013 0.25101 1.00000
  In1 In 0.25000 0.59992 0.25025 1.00000
  In2 In 0.75000 0.40008 0.74975 1.00000
  Ge1 Ge 0.25000 0.91238 0.75023 1.00000
  Ge2 Ge 0.75000 0.08762 0.24977 1.00000
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