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ThMn2Al

Alexandria ALEX

Alex-ID: agm002327770 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
ThMn2Al
Alex-ID
agm002327770
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
150.05
ų
Cell a
4.3121
Å
Cell b
4.3121
Å
Cell c
9.3181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn2Al
Mn
4.00 · 50.0%
Al
2.00 · 25.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-59.5216
eV
Raw total energy
-59.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.0579
Total magnetisation
4.3841
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

Mn24Al5 Th2Al ThAl2

Computed at

2019-02-05 20:06:51

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: agm002327770).

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 agm002327770
data_agm002327770
_cell_length_a     4.31207
_cell_length_b     4.31207
_cell_length_c     9.31805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       150.04730
_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
  Mn1 Mn 0.33333 0.66667 0.97448 1.00000
  Mn2 Mn 0.66667 0.33333 0.02552 1.00000
  Mn3 Mn 0.66667 0.33333 0.47448 1.00000
  Mn4 Mn 0.33333 0.66667 0.52552 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33333 0.66667 0.25000 1.00000
  Th2 Th 0.66667 0.33333 0.75000 1.00000
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