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MnCrIrS

Alexandria ALEX

Alex-ID: agm002129609 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
MnCrIrS
Alex-ID
agm002129609
Elements
4
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.07
ų
Cell a
3.4528
Å
Cell b
2.9292
Å
Cell c
10.4873
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrIrS
Cr
2.00 · 25.0%
S
2.00 · 25.0%
Ir
2.00 · 25.0%
Mn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4007
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-65.3038
eV
Raw total energy
-63.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.4731
Total magnetisation
8.9684
μB

Additional Information

Prototype ID

ABCD_1233_spg38

Decomposition

MnCr15 Mn3Ir Mn(CrS2)2 MnCrIr2

Computed at

2021-11-17 00:54:30

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: agm002129609).

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 agm002129609
data_agm002129609
_cell_length_a     3.45275
_cell_length_b     2.92919
_cell_length_c     10.48726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01758
_cell_angle_gamma  90.00000
_cell_volume       106.06581
_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
  Cr1 Cr 0.47496 0.00000 0.18222 1.00000
  Cr2 Cr 0.47496 0.50000 0.68222 1.00000
  S1 S 0.97527 0.00000 0.61016 1.00000
  S2 S 0.97527 0.50000 0.11016 1.00000
  Ir1 Ir 0.47542 0.00000 0.44700 1.00000
  Ir2 Ir 0.47542 0.50000 0.94700 1.00000
  Mn1 Mn 0.97531 0.00000 0.82940 1.00000
  Mn2 Mn 0.97531 0.50000 0.32940 1.00000
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