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BaVP2Ir5

Alexandria ALEX

Alex-ID: agm019750752 · Space group: P4/mmm (#123)

Basic Information

Formula
BaVP2Ir5
Alex-ID
agm019750752
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.14
ų
Cell a
3.9346
Å
Cell b
3.9346
Å
Cell c
10.0860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVP2Ir5
Ba
1.00 · 11.1%
V
1.00 · 11.1%
P
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.6955
eV/atom
Corrected total energy
-72.4258
eV
Raw total energy
-72.4258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
3.2282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

VIr3 Ba(PIr)2

Computed at

2025-01-01 02:52:25

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: agm019750752).

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 agm019750752
data_agm019750752
_cell_length_a     3.93456
_cell_length_b     3.93456
_cell_length_c     10.08595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.13836
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.18286 1.00000
  P2 P 0.50000 0.50000 0.81714 1.00000
  Ir1 Ir 0.00000 0.50000 0.31519 1.00000
  Ir2 Ir 0.50000 0.00000 0.31519 1.00000
  Ir3 Ir 0.00000 0.50000 0.68481 1.00000
  Ir4 Ir 0.50000 0.00000 0.68481 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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