Navigation

HEAS Data Platform · Materials Science Database

MnGeIr2

Alexandria ALEX

Alex-ID: agm002290004 · Space group: Cmcm (#63)

Basic Information

Formula
MnGeIr2
Alex-ID
agm002290004
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.92
ų
Cell a
2.9394
Å
Cell b
5.6655
Å
Cell c
7.2708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGeIr2
Ge
2.00 · 25.0%
Ir
4.00 · 50.0%
Mn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.1921
eV/atom
Corrected total energy
-64.5543
eV
Raw total energy
-64.5543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.8352
Total magnetisation
7.2829
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Mn3Ir5 Mn5Ir3 Ge5Ir4

Computed at

2019-01-01 00:24:55

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: agm002290004).

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 agm002290004
data_agm002290004
_cell_length_a     2.93943
_cell_length_b     5.66547
_cell_length_c     7.27078
_cell_angle_alpha  89.99771
_cell_angle_beta   90.00006
_cell_angle_gamma  105.05843
_cell_volume       116.92445
_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
  Ge1 Ge 0.25276 0.50533 0.25001 1.00000
  Ge2 Ge 0.74723 0.49467 0.74999 1.00000
  Ir1 Ir 0.37523 0.75001 0.53699 1.00000
  Ir2 Ir 0.62478 0.24998 0.46301 1.00000
  Ir3 Ir 0.62479 0.25000 0.03700 1.00000
  Ir4 Ir 0.37522 0.74999 0.96301 1.00000
  Mn1 Mn 0.97513 0.95146 0.25001 1.00000
  Mn2 Mn 0.02486 0.04855 0.74999 1.00000
Get direct link