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Pa2Be2ZnIr5

Alexandria ALEX

Alex-ID: agm005141585 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2Be2ZnIr5
Alex-ID
agm005141585
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
309.41
ų
Cell a
3.5434
Å
Cell b
9.3444
Å
Cell c
9.3444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Be2ZnIr5
Pa
4.00 · 20.0%
Be
4.00 · 20.0%
Zn
2.00 · 10.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7422
eV/atom
Corrected total energy
-158.9090
eV
Raw total energy
-158.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
3.9527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pa2Be2ZnIr5

Computed at

2022-07-14 15:56:49.205039

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: agm005141585).

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 agm005141585
data_agm005141585
_cell_length_a     3.54341
_cell_length_b     9.34444
_cell_length_c     9.34444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.40580
_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 0.00000 0.67827 0.17827 1.00000
  Pa2 Pa 0.00000 0.32173 0.82173 1.00000
  Pa3 Pa 0.00000 0.17827 0.32173 1.00000
  Pa4 Pa 0.00000 0.82173 0.67827 1.00000
  Be1 Be 0.00000 0.11909 0.61909 1.00000
  Be2 Be 0.00000 0.88091 0.38091 1.00000
  Be3 Be 0.00000 0.61909 0.88091 1.00000
  Be4 Be 0.00000 0.38091 0.11909 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.21232 0.07363 1.00000
  Ir2 Ir 0.50000 0.78768 0.92637 1.00000
  Ir3 Ir 0.50000 0.07363 0.78768 1.00000
  Ir4 Ir 0.50000 0.71232 0.42637 1.00000
  Ir5 Ir 0.50000 0.92637 0.21232 1.00000
  Ir6 Ir 0.50000 0.28768 0.57363 1.00000
  Ir7 Ir 0.50000 0.57363 0.71232 1.00000
  Ir8 Ir 0.50000 0.42637 0.28768 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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