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BaMnAs2Ir

Alexandria ALEX

Alex-ID: agm056281190 · Space group: I-4m2 (#119)

Basic Information

Formula
BaMnAs2Ir
Alex-ID
agm056281190
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
108.15
ų
Cell a
7.2887
Å
Cell b
7.2887
Å
Cell c
7.2887
Å
α angle
148.04
°
β angle
148.04
°
γ angle
45.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnAs2Ir
Ba
1.00 · 20.0%
Mn
1.00 · 20.0%
As
2.00 · 40.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-32.3449
eV
Raw total energy
-32.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
2.2091
Total magnetisation
2.5898
μB

Additional Information

Prototype ID

ABCD2_242_spg1

Decomposition

BaAs Ba3As4 Mn5Ir3 As2Ir

Computed at

2025-04-15 19:48:43

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: agm056281190).

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 agm056281190
data_agm056281190
_cell_length_a     7.28868
_cell_length_b     7.28868
_cell_length_c     7.28868
_cell_angle_alpha  148.03538
_cell_angle_beta   148.03538
_cell_angle_gamma  45.83314
_cell_volume       108.15337
_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
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  As1 As 0.64151 0.64151 0.00000 1.00000
  As2 As 0.35849 0.35849 0.00000 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
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