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PmGeIrO

Alexandria ALEX

Alex-ID: agm005202046 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmGeIrO
Alex-ID
agm005202046
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
141.99
ų
Cell a
4.1134
Å
Cell b
4.1134
Å
Cell c
8.3914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGeIrO
Pm
2.00 · 25.0%
Ge
2.00 · 25.0%
Ir
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.9599
eV/atom
Corrected total energy
-62.0533
eV
Raw total energy
-60.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1018
eV
DOS at Fermi level
1.7218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Pm(Ge2Ir3)2 Ge5Ir4 Pm(GeIr)2 Pm2O3

Computed at

2022-08-07 14:56:57.469517

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: agm005202046).

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 agm005202046
data_agm005202046
_cell_length_a     4.11344
_cell_length_b     4.11344
_cell_length_c     8.39136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.98514
_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 0.50000 0.00000 0.63383 1.00000
  Pm2 Pm 0.00000 0.50000 0.36617 1.00000
  Ge1 Ge 0.00000 0.50000 0.83667 1.00000
  Ge2 Ge 0.50000 0.00000 0.16333 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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