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Mn2GaReSe

Alexandria ALEX

Alex-ID: agm002099985 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Mn2GaReSe
Alex-ID
agm002099985
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
159.82
ų
Cell a
3.6699
Å
Cell b
3.6699
Å
Cell c
11.8663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2GaReSe
Mn
4.00 · 40.0%
Ga
2.00 · 20.0%
Re
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3461
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-74.2587
eV
Raw total energy
-74.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
8.4313
Total magnetisation
5.1937
μB

Additional Information

Prototype ID

ABCD2_500_spg44

Decomposition

Mn2Re GaSe

Computed at

2021-11-11 05:24:28.854446

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: agm002099985).

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 agm002099985
data_agm002099985
_cell_length_a     3.66993
_cell_length_b     3.66993
_cell_length_c     11.86634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.82081
_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
  Mn1 Mn 0.00000 0.50000 0.79492 1.00000
  Mn2 Mn 0.50000 0.00000 0.79492 1.00000
  Mn3 Mn 0.50000 0.00000 0.29492 1.00000
  Mn4 Mn 0.00000 0.50000 0.29492 1.00000
  Ga1 Ga 0.00000 0.00000 0.96152 1.00000
  Ga2 Ga 0.50000 0.50000 0.46152 1.00000
  Re1 Re 0.00000 0.00000 0.43995 1.00000
  Re2 Re 0.50000 0.50000 0.93995 1.00000
  Se1 Se 0.00000 0.00000 0.66247 1.00000
  Se2 Se 0.50000 0.50000 0.16247 1.00000
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