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ThMnTc

Alexandria ALEX

Alex-ID: agm005691952 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ThMnTc
Alex-ID
agm005691952
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.03
ų
Cell a
5.4631
Å
Cell b
5.4631
Å
Cell c
5.4631
Å
α angle
87.89
°
β angle
120.33
°
γ angle
122.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMnTc
Th
2.00 · 33.3%
Mn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.0673
eV/atom
Corrected total energy
-54.3199
eV
Raw total energy
-54.3199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.0784
Total magnetisation
5.3400
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Th7Tc3 Mn2Tc ThTc2

Computed at

2023-06-17 20:52:24.913106

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: agm005691952).

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 agm005691952
data_agm005691952
_cell_length_a     5.46306
_cell_length_b     5.46306
_cell_length_c     5.46306
_cell_angle_alpha  87.89214
_cell_angle_beta   120.32905
_cell_angle_gamma  122.12819
_cell_volume       113.02960
_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 0.12305 0.87305 1.00000
  Th2 Th 0.75000 0.87695 0.12695 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
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