Pm3(GeIr)2

Alexandria ALEX

Alex-ID: agm005560412 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Pm3(GeIr)2

Alex-ID

agm005560412

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

622.22

Å³

Cell a

5.7282

Cell b

8.0281

Cell c

13.5302

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm3(GeIr)2

12.00 · 42.9%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8318

eV/atom

Corrected total energy

-188.1235

Raw total energy

-188.1235

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.3905

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B2C3_13_spg57

Decomposition

Pm3(GeIr)2

Computed at

2023-06-06 23:43:03.405838

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: agm005560412).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005560412
data_agm005560412
_cell_length_a     5.72825
_cell_length_b     8.02813
_cell_length_c     13.53021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.21559
_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 0.14153 0.60893 0.10080 1.00000
  Pm2 Pm 0.85847 0.39107 0.60080 1.00000
  Pm3 Pm 0.85847 0.10893 0.39920 1.00000
  Pm4 Pm 0.14153 0.89107 0.89920 1.00000
  Pm5 Pm 0.85847 0.39107 0.89920 1.00000
  Pm6 Pm 0.14153 0.60893 0.39920 1.00000
  Pm7 Pm 0.14153 0.89107 0.60080 1.00000
  Pm8 Pm 0.85847 0.10893 0.10080 1.00000
  Pm9 Pm 0.37190 0.24865 0.25000 1.00000
  Pm10 Pm 0.62810 0.75135 0.75000 1.00000
  Pm11 Pm 0.62810 0.74865 0.25000 1.00000
  Pm12 Pm 0.37190 0.25135 0.75000 1.00000
  Ge1 Ge 0.36465 0.25000 0.00000 1.00000
  Ge2 Ge 0.63535 0.75000 0.50000 1.00000
  Ge3 Ge 0.63535 0.75000 0.00000 1.00000
  Ge4 Ge 0.36465 0.25000 0.50000 1.00000
  Ge5 Ge 0.86320 0.39681 0.25000 1.00000
  Ge6 Ge 0.13680 0.60319 0.75000 1.00000
  Ge7 Ge 0.13680 0.89681 0.25000 1.00000
  Ge8 Ge 0.86320 0.10319 0.75000 1.00000
  Ir1 Ir 0.63163 0.46411 0.09130 1.00000
  Ir2 Ir 0.36837 0.53589 0.59130 1.00000
  Ir3 Ir 0.36837 0.96411 0.40870 1.00000
  Ir4 Ir 0.63163 0.03589 0.90870 1.00000
  Ir5 Ir 0.36837 0.53589 0.90870 1.00000
  Ir6 Ir 0.63163 0.46411 0.40870 1.00000
  Ir7 Ir 0.63163 0.03589 0.59130 1.00000
  Ir8 Ir 0.36837 0.96411 0.09130 1.00000

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