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CaPm2GeIr2

Alexandria ALEX

Alex-ID: agm004757366 · Space group: I4/mmm (#139)

Basic Information

Formula
CaPm2GeIr2
Alex-ID
agm004757366
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.35
ų
Cell a
5.6736
Å
Cell b
5.6736
Å
Cell c
6.6905
Å
α angle
115.09
°
β angle
115.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2GeIr2
Ca
1.00 · 16.7%
Pm
2.00 · 33.3%
Ge
1.00 · 16.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3473
eV/atom
Formation energy
-0.3694
eV/atom
Corrected total energy
-36.0593
eV
Raw total energy
-36.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_192_spg139

Decomposition

Pm3(GeIr)2 Ca2Ge Pm5Ir3 PmIr2

Computed at

2022-07-11 19:08:17.236525

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: agm004757366).

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 agm004757366
data_agm004757366
_cell_length_a     5.67363
_cell_length_b     5.67363
_cell_length_c     6.69049
_cell_angle_alpha  115.08781
_cell_angle_beta   115.08781
_cell_angle_gamma  90.00000
_cell_volume       172.35238
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.77880 0.77880 0.55761 1.00000
  Ir2 Ir 0.22120 0.22120 0.44239 1.00000
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