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Pa2Be3GaIr4

Alexandria ALEX

Alex-ID: agm004533489 · Space group: P-4m2 (#115)

Basic Information

Formula
Pa2Be3GaIr4
Alex-ID
agm004533489
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
157.63
ų
Cell a
4.0101
Å
Cell b
4.0101
Å
Cell c
9.8028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Be3GaIr4
Pa
2.00 · 20.0%
Be
3.00 · 30.0%
Ga
1.00 · 10.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.6528
eV/atom
Corrected total energy
-75.1770
eV
Raw total energy
-75.1770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

PaGaIr Pa3BeIr5 Be2Ir

Computed at

2022-06-21 02:44:41.339774

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: agm004533489).

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 agm004533489
data_agm004533489
_cell_length_a     4.01007
_cell_length_b     4.01007
_cell_length_c     9.80277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.63468
_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
  Pa1 Pa 0.50000 0.00000 0.23332 1.00000
  Pa2 Pa 0.00000 0.50000 0.76668 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.88634 1.00000
  Be3 Be 0.00000 0.50000 0.11366 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.65309 1.00000
  Ir4 Ir 0.00000 0.50000 0.34691 1.00000
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