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ThMg(AlZn)2

Alexandria ALEX

Alex-ID: agm004745261 · Space group: P-3m1 (#164)

Basic Information

Formula
ThMg(AlZn)2
Alex-ID
agm004745261
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
120.01
ų
Cell a
4.4321
Å
Cell b
4.4321
Å
Cell c
7.0545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg(AlZn)2
Th
1.00 · 16.7%
Mg
1.00 · 16.7%
Al
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-20.7707
eV
Raw total energy
-20.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1070
eV
DOS at Fermi level
1.2361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Th(AlZn)2 Mg

Computed at

2022-07-11 09:10:35.848032

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: agm004745261).

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 agm004745261
data_agm004745261
_cell_length_a     4.43207
_cell_length_b     4.43207
_cell_length_c     7.05450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.00815
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.72339 1.00000
  Al2 Al 0.66667 0.33333 0.27661 1.00000
  Zn1 Zn 0.33333 0.66667 0.27989 1.00000
  Zn2 Zn 0.66667 0.33333 0.72011 1.00000
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