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Ba4MnIr

Alexandria ALEX

Alex-ID: agm005468097 · Space group: F-43m (#216)

Basic Information

Formula
Ba4MnIr
Alex-ID
agm005468097
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
225.66
ų
Cell a
6.8337
Å
Cell b
6.8337
Å
Cell c
6.8337
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4MnIr
Ba
4.00 · 66.7%
Mn
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
1.3232
eV/atom
Formation energy
1.1683
eV/atom
Corrected total energy
-18.7115
eV
Raw total energy
-18.7115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6671
Total magnetisation
4.2581
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Mn3Ir Ba6Ir

Computed at

2023-03-21 13:54:54.097125

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: agm005468097).

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 agm005468097
data_agm005468097
_cell_length_a     6.83372
_cell_length_b     6.83372
_cell_length_c     6.83372
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       225.66126
_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 0.87169 0.37610 0.37610 1.00000
  Ba2 Ba 0.37610 0.37610 0.87169 1.00000
  Ba3 Ba 0.37610 0.87169 0.37610 1.00000
  Ba4 Ba 0.37610 0.37610 0.37610 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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