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Y3Mn2Re7

Alexandria ALEX

Alex-ID: agm025558071 · Space group: R-3m (#166)

Basic Information

Formula
Y3Mn2Re7
Alex-ID
agm025558071
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.68
ų
Cell a
9.1518
Å
Cell b
9.1518
Å
Cell c
9.1518
Å
α angle
34.09
°
β angle
34.09
°
γ angle
34.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mn2Re7
Y
3.00 · 25.0%
Mn
2.00 · 16.7%
Re
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.0849
eV/atom
Corrected total energy
-125.8833
eV
Raw total energy
-125.8833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9819
Total magnetisation
4.2245
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Mn2Re YRe2

Computed at

2025-05-17 01:59:22

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: agm025558071).

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 agm025558071
data_agm025558071
_cell_length_a     9.15175
_cell_length_b     9.15175
_cell_length_c     9.15175
_cell_angle_alpha  34.09047
_cell_angle_beta   34.09047
_cell_angle_gamma  34.09047
_cell_volume       214.68028
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.14335 0.14335 0.14335 1.00000
  Y3 Y 0.85665 0.85665 0.85665 1.00000
  Mn1 Mn 0.33545 0.33545 0.33545 1.00000
  Mn2 Mn 0.66455 0.66455 0.66455 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.07504 0.58460 0.58460 1.00000
  Re3 Re 0.58460 0.58460 0.07504 1.00000
  Re4 Re 0.58460 0.07504 0.58460 1.00000
  Re5 Re 0.92496 0.41540 0.41540 1.00000
  Re6 Re 0.41540 0.92496 0.41540 1.00000
  Re7 Re 0.41540 0.41540 0.92496 1.00000
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