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ThMnFe

Alexandria ALEX

Alex-ID: agm005697934 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ThMnFe
Alex-ID
agm005697934
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.03
ų
Cell a
5.2605
Å
Cell b
5.2605
Å
Cell c
5.2605
Å
α angle
90.12
°
β angle
119.41
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMnFe
Th
2.00 · 33.3%
Mn
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-50.1480
eV
Raw total energy
-50.1480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4679
Total magnetisation
7.5631
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Th2Fe7 Th7Fe3 Mn

Computed at

2023-06-17 20:29:24.352010

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: agm005697934).

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 agm005697934
data_agm005697934
_cell_length_a     5.26048
_cell_length_b     5.26048
_cell_length_c     5.26048
_cell_angle_alpha  90.12428
_cell_angle_beta   119.41376
_cell_angle_gamma  120.44546
_cell_volume       103.03325
_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 0.12280 0.87280 1.00000
  Th2 Th 0.75000 0.87720 0.12720 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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