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MgIrSe2

Alexandria ALEX

Alex-ID: agm003945786 · Space group: Amm2 (#38)

Basic Information

Formula
MgIrSe2
Alex-ID
agm003945786
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
72.92
ų
Cell a
5.3459
Å
Cell b
5.3459
Å
Cell c
4.0285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
39.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIrSe2
Ir
1.00 · 25.0%
Mg
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4781
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-18.5403
eV
Raw total energy
-18.5403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6843_spg6

Decomposition

IrSe2 Ir MgSe

Computed at

2023-03-14 11:57:58.107316

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: agm003945786).

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 agm003945786
data_agm003945786
_cell_length_a     5.34593
_cell_length_b     5.34593
_cell_length_c     4.02850
_cell_angle_alpha  89.99537
_cell_angle_beta   89.99537
_cell_angle_gamma  39.29600
_cell_volume       72.91516
_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
  Ir1 Ir 0.48120 0.48120 0.62504 1.00000
  Mg1 Mg 0.28166 0.28166 0.12512 1.00000
  Se1 Se 0.01118 0.01118 0.12481 1.00000
  Se2 Se 0.72595 0.72595 0.62503 1.00000
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