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Th2Mn2AlFe5

Alexandria ALEX

Alex-ID: agm005144380 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2Mn2AlFe5
Alex-ID
agm005144380
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
315.72
ų
Cell a
3.9470
Å
Cell b
8.9437
Å
Cell c
8.9437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn2AlFe5
Th
4.00 · 20.0%
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-156.6716
eV
Raw total energy
-156.6716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
23.4687
Total magnetisation
28.2242
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Th2Fe7 ThAlFe ThFe5 Mn

Computed at

2022-07-14 13:27:40.224782

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: agm005144380).

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 agm005144380
data_agm005144380
_cell_length_a     3.94698
_cell_length_b     8.94367
_cell_length_c     8.94367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.71591
_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 0.00000 0.68767 0.18767 1.00000
  Th2 Th 0.00000 0.31233 0.81233 1.00000
  Th3 Th 0.00000 0.18767 0.31233 1.00000
  Th4 Th 0.00000 0.81233 0.68767 1.00000
  Mn1 Mn 0.00000 0.11285 0.61285 1.00000
  Mn2 Mn 0.00000 0.88715 0.38715 1.00000
  Mn3 Mn 0.00000 0.61285 0.88715 1.00000
  Mn4 Mn 0.00000 0.38715 0.11285 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.19525 0.04950 1.00000
  Fe2 Fe 0.50000 0.80475 0.95050 1.00000
  Fe3 Fe 0.50000 0.04950 0.80475 1.00000
  Fe4 Fe 0.50000 0.69525 0.45050 1.00000
  Fe5 Fe 0.50000 0.95050 0.19525 1.00000
  Fe6 Fe 0.50000 0.30475 0.54950 1.00000
  Fe7 Fe 0.50000 0.54950 0.69525 1.00000
  Fe8 Fe 0.50000 0.45050 0.30475 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
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