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BaMgIr2

Alexandria ALEX

Alex-ID: agm002851286 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaMgIr2
Alex-ID
agm002851286
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
221.96
ų
Cell a
4.9616
Å
Cell b
4.9616
Å
Cell c
9.6748
Å
α angle
75.14
°
β angle
75.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgIr2
Mg
2.00 · 25.0%
Ir
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3732
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-41.8281
eV
Raw total energy
-41.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.3040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

MgIr BaIr

Computed at

2017-02-23 20:41:58

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: agm002851286).

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 agm002851286
data_agm002851286
_cell_length_a     4.96159
_cell_length_b     4.96159
_cell_length_c     9.67482
_cell_angle_alpha  75.14238
_cell_angle_beta   75.14238
_cell_angle_gamma  90.00000
_cell_volume       221.95772
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.37500 0.12500 0.25000 1.00000
  Ir2 Ir 0.37500 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.62500 0.75000 1.00000
  Ir4 Ir 0.87500 0.62500 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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