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ThMnRe

Alexandria ALEX

Alex-ID: agm005697867 · Space group: Imma (#74)

Basic Information

Formula
ThMnRe
Alex-ID
agm005697867
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.85
ų
Cell a
5.4719
Å
Cell b
5.4719
Å
Cell c
5.4719
Å
α angle
88.18
°
β angle
122.36
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMnRe
Th
2.00 · 33.3%
Mn
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-58.3075
eV
Raw total energy
-58.3075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.0370
Total magnetisation
5.0099
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Th7Re3 Mn2Re ThRe2

Computed at

2023-06-17 21:03:22.420537

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: agm005697867).

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 agm005697867
data_agm005697867
_cell_length_a     5.47191
_cell_length_b     5.47191
_cell_length_c     5.47191
_cell_angle_alpha  88.18105
_cell_angle_beta   122.36052
_cell_angle_gamma  119.76848
_cell_volume       113.84929
_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
  Th1 Th 0.25000 0.12661 0.87661 1.00000
  Th2 Th 0.75000 0.87339 0.12339 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
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