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MnRe4

Alexandria ALEX

Alex-ID: agm005408650 · Space group: I4/mmm (#139)

Basic Information

Formula
MnRe4
Alex-ID
agm005408650
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.68
ų
Cell a
6.1117
Å
Cell b
6.1117
Å
Cell c
6.1117
Å
α angle
140.48
°
β angle
140.48
°
γ angle
57.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRe4
Mn
1.00 · 20.0%
Re
4.00 · 80.0%

Energy & Stability

Energy above hull
0.6900
eV/atom
Formation energy
0.6481
eV/atom
Corrected total energy
-55.7214
eV
Raw total energy
-55.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.0134
Total magnetisation
3.9043
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Mn7Re6 Re

Computed at

2023-03-17 18:12:23.470853

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: agm005408650).

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 agm005408650
data_agm005408650
_cell_length_a     6.11172
_cell_length_b     6.11172
_cell_length_c     6.11172
_cell_angle_alpha  140.47784
_cell_angle_beta   140.47784
_cell_angle_gamma  57.12849
_cell_volume       91.67912
_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 0.00000 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.38352 0.38352 0.00000 1.00000
  Re3 Re 0.61648 0.61648 0.00000 1.00000
  Re4 Re 0.75000 0.25000 0.50000 1.00000
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