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Th2Mn16Al

Alexandria ALEX

Alex-ID: agm021303637 · Space group: R3m (#160)

Basic Information

Formula
Th2Mn16Al
Alex-ID
agm021303637
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
259.62
ų
Cell a
6.3990
Å
Cell b
6.3990
Å
Cell c
6.3990
Å
α angle
85.41
°
β angle
85.41
°
γ angle
85.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn16Al
Th
2.00 · 10.5%
Mn
16.00 · 84.2%
Al
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.0214
eV/atom
Corrected total energy
-165.7092
eV
Raw total energy
-165.7092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8357
Total magnetisation
10.8280
μB

Additional Information

Prototype ID

AB2C16_14_spg160

Decomposition

Mn24Al5 Th Mn

Computed at

2025-02-06 20:58:14

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: agm021303637).

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 agm021303637
data_agm021303637
_cell_length_a     6.39897
_cell_length_b     6.39897
_cell_length_c     6.39897
_cell_angle_alpha  85.40618
_cell_angle_beta   85.40618
_cell_angle_gamma  85.40618
_cell_volume       259.61999
_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 0.35649 0.35649 0.35649 1.00000
  Th2 Th 0.64717 0.64717 0.64717 1.00000
  Mn1 Mn 0.26655 0.99911 0.72854 1.00000
  Mn2 Mn 0.99911 0.72854 0.26655 1.00000
  Mn3 Mn 0.72854 0.26655 0.99911 1.00000
  Mn4 Mn 0.99911 0.26655 0.72854 1.00000
  Mn5 Mn 0.26655 0.72854 0.99911 1.00000
  Mn6 Mn 0.72854 0.99911 0.26655 1.00000
  Mn7 Mn 0.64612 0.13093 0.64612 1.00000
  Mn8 Mn 0.13093 0.64612 0.64612 1.00000
  Mn9 Mn 0.64612 0.64612 0.13093 1.00000
  Mn10 Mn 0.35359 0.87117 0.35359 1.00000
  Mn11 Mn 0.87117 0.35359 0.35359 1.00000
  Mn12 Mn 0.35359 0.35359 0.87117 1.00000
  Mn13 Mn 0.99499 0.50104 0.99499 1.00000
  Mn14 Mn 0.50104 0.99499 0.99499 1.00000
  Mn15 Mn 0.99499 0.99499 0.50104 1.00000
  Mn16 Mn 0.89256 0.89256 0.89256 1.00000
  Al1 Al 0.10190 0.10190 0.10190 1.00000
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