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ThMgZr2

Alexandria ALEX

Alex-ID: agm005124692 · Space group: R3m (#160)

Basic Information

Formula
ThMgZr2
Alex-ID
agm005124692
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
101.33
ų
Cell a
3.3025
Å
Cell b
3.3025
Å
Cell c
10.8913
Å
α angle
81.33
°
β angle
81.33
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgZr2
Th
1.00 · 25.0%
Mg
1.00 · 25.0%
Zr
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1179
eV/atom
Corrected total energy
-25.6415
eV
Raw total energy
-25.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
5.3753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8501_spg160

Decomposition

Mg3Zr4 Th Zr

Computed at

2022-07-07 17:13:23.426755

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: agm005124692).

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 agm005124692
data_agm005124692
_cell_length_a     3.30251
_cell_length_b     3.30251
_cell_length_c     10.89131
_cell_angle_alpha  81.33321
_cell_angle_beta   81.33321
_cell_angle_gamma  60.02496
_cell_volume       101.32835
_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 0.49999 0.49999 0.50011 1.00000
  Mg1 Mg 0.66656 0.66656 0.00049 1.00000
  Zr1 Zr 0.08127 0.08127 0.75668 1.00000
  Zr2 Zr 0.25217 0.25217 0.24273 1.00000
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