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Ca3(PaIr2)2

Alexandria ALEX

Alex-ID: agm005669002 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(PaIr2)2
Alex-ID
agm005669002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.47
ų
Cell a
3.9438
Å
Cell b
6.2936
Å
Cell c
9.6266
Å
α angle
100.77
°
β angle
90.00
°
γ angle
108.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(PaIr2)2
Ca
3.00 · 33.3%
Pa
2.00 · 22.2%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.5560
eV/atom
Corrected total energy
-65.4518
eV
Raw total energy
-65.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
5.4353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_316_spg12

Decomposition

Ca2PaIr3 Ca3Ir PaIr

Computed at

2023-06-26 19:37:36.207700

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: agm005669002).

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 agm005669002
data_agm005669002
_cell_length_a     3.94383
_cell_length_b     6.29355
_cell_length_c     9.62661
_cell_angle_alpha  100.76841
_cell_angle_beta   90.00013
_cell_angle_gamma  108.25961
_cell_volume       222.47288
_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 0.37758 0.75516 0.62060 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.62242 0.24484 0.37940 1.00000
  Pa1 Pa 0.32161 0.64323 0.21830 1.00000
  Pa2 Pa 0.67839 0.35677 0.78170 1.00000
  Ir1 Ir 0.69585 0.39170 0.07923 1.00000
  Ir2 Ir 0.08598 0.17197 0.60966 1.00000
  Ir3 Ir 0.91402 0.82803 0.39034 1.00000
  Ir4 Ir 0.30415 0.60830 0.92077 1.00000
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