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Th(MnAl2)4

Alexandria ALEX

Alex-ID: agm003672425 · Space group: I4/mmm (#139)

Basic Information

Formula
Th(MnAl2)4
Alex-ID
agm003672425
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.23
ų
Cell a
4.9658
Å
Cell b
6.7439
Å
Cell c
6.7439
Å
α angle
82.21
°
β angle
68.40
°
γ angle
68.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(MnAl2)4
Th
1.00 · 7.7%
Mn
4.00 · 30.8%
Al
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3115
eV/atom
Corrected total energy
-78.1140
eV
Raw total energy
-78.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2091
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Th(MnAl2)4

Computed at

2022-04-20 20:34:10.947990

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: agm003672425).

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 agm003672425
data_agm003672425
_cell_length_a     4.96576
_cell_length_b     6.74388
_cell_length_c     6.74388
_cell_angle_alpha  82.20971
_cell_angle_beta   68.39733
_cell_angle_gamma  68.39733
_cell_volume       195.22981
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.34591 0.65409 1.00000
  Al2 Al 1.00000 0.65409 0.34591 1.00000
  Al3 Al 0.34591 0.65409 0.65409 1.00000
  Al4 Al 0.65409 0.34591 0.34591 1.00000
  Al5 Al 0.50000 0.77816 0.22184 1.00000
  Al6 Al 0.50000 0.22184 0.77816 1.00000
  Al7 Al 0.27816 0.22184 0.22184 1.00000
  Al8 Al 0.72184 0.77816 0.77816 1.00000
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