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BaMnIr

Alexandria ALEX

Alex-ID: agm003102829 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaMnIr
Alex-ID
agm003102829
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.30
ų
Cell a
4.1815
Å
Cell b
11.1025
Å
Cell c
4.2764
Å
α angle
76.93
°
β angle
60.73
°
γ angle
80.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnIr
Mn
2.00 · 33.3%
Ba
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4092
eV/atom
Formation energy
0.2010
eV/atom
Corrected total energy
-38.7005
eV
Raw total energy
-38.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.3980
Total magnetisation
1.4398
μB

Additional Information

Prototype ID

ABC_507_spg12

Decomposition

Ba6Ir Mn5Ir3 BaIr

Computed at

2015-04-17 20:05:30

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: agm003102829).

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 agm003102829
data_agm003102829
_cell_length_a     4.18145
_cell_length_b     11.10252
_cell_length_c     4.27640
_cell_angle_alpha  76.93232
_cell_angle_beta   60.72938
_cell_angle_gamma  80.28672
_cell_volume       168.30151
_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
  Mn1 Mn 0.58818 0.79662 0.70841 1.00000
  Mn2 Mn 0.45574 0.96349 0.82416 1.00000
  Ba1 Ba 0.29421 0.58592 0.48579 1.00000
  Ba2 Ba 0.74963 0.17431 0.04667 1.00000
  Ir1 Ir 0.90561 0.79597 0.07397 1.00000
  Ir2 Ir 0.13825 0.96427 0.45853 1.00000
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