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CaPm5Ir2

Alexandria ALEX

Alex-ID: agm003480752 · Space group: Immm (#71)

Basic Information

Formula
CaPm5Ir2
Alex-ID
agm003480752
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.76
ų
Cell a
4.3694
Å
Cell b
8.8032
Å
Cell c
8.8032
Å
α angle
51.22
°
β angle
75.63
°
γ angle
75.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm5Ir2
Ca
1.00 · 12.5%
Pm
5.00 · 62.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.3877
eV/atom
Corrected total energy
-46.5790
eV
Raw total energy
-46.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

Pm5Ir2 Ca

Computed at

2022-02-20 09:36:22.047003

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: agm003480752).

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 agm003480752
data_agm003480752
_cell_length_a     4.36936
_cell_length_b     8.80319
_cell_length_c     8.80319
_cell_angle_alpha  51.21739
_cell_angle_beta   75.63079
_cell_angle_gamma  75.63079
_cell_volume       253.76266
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.65784 0.58183 0.10249 1.00000
  Pm3 Pm 0.34216 0.41817 0.89751 1.00000
  Pm4 Pm 0.34216 0.89751 0.41817 1.00000
  Pm5 Pm 0.65784 0.10249 0.58183 1.00000
  Ir1 Ir 0.80668 0.69332 0.69332 1.00000
  Ir2 Ir 0.19332 0.30668 0.30668 1.00000
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