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Sc2MnAl(BIr2)2

Alexandria ALEX

Alex-ID: agm011193192 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2MnAl(BIr2)2
Alex-ID
agm011193192
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
261.97
ų
Cell a
9.3629
Å
Cell b
9.3629
Å
Cell c
2.9883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnAl(BIr2)2
Sc
4.00 · 20.0%
Mn
2.00 · 10.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ir
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.8476
eV/atom
Corrected total energy
-165.7065
eV
Raw total energy
-165.7065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7272
Total magnetisation
2.3304
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

ScAlIr2 Sc2AlB2Ir5 ScIr MnB

Computed at

2024-07-20 05:15:54.134678

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: agm011193192).

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 agm011193192
data_agm011193192
_cell_length_a     9.36286
_cell_length_b     9.36286
_cell_length_c     2.98831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.96511
_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
  Sc1 Sc 0.67720 0.17720 0.00000 1.00000
  Sc2 Sc 0.32280 0.82280 0.00000 1.00000
  Sc3 Sc 0.17720 0.32280 0.00000 1.00000
  Sc4 Sc 0.82280 0.67720 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.11342 0.61342 0.00000 1.00000
  B2 B 0.88658 0.38658 0.00000 1.00000
  B3 B 0.61342 0.88658 0.00000 1.00000
  B4 B 0.38658 0.11342 0.00000 1.00000
  Ir1 Ir 0.56403 0.71972 0.50000 1.00000
  Ir2 Ir 0.43597 0.28028 0.50000 1.00000
  Ir3 Ir 0.06403 0.78028 0.50000 1.00000
  Ir4 Ir 0.93597 0.21972 0.50000 1.00000
  Ir5 Ir 0.28028 0.56403 0.50000 1.00000
  Ir6 Ir 0.71972 0.43597 0.50000 1.00000
  Ir7 Ir 0.21972 0.06403 0.50000 1.00000
  Ir8 Ir 0.78028 0.93597 0.50000 1.00000
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