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ThZrAu

Alexandria ALEX

Alex-ID: agm005674627 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ThZrAu
Alex-ID
agm005674627
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.06
ų
Cell a
5.9470
Å
Cell b
5.9470
Å
Cell c
9.5432
Å
α angle
60.60
°
β angle
126.94
°
γ angle
145.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrAu
Th
2.00 · 33.3%
Zr
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-39.3638
eV
Raw total energy
-39.3638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
6.1371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_601_spg12

Decomposition

Zr3Au Th2Au ThAu

Computed at

2023-06-18 15:11:44.906231

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: agm005674627).

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 agm005674627
data_agm005674627
_cell_length_a     5.94701
_cell_length_b     5.94701
_cell_length_c     9.54320
_cell_angle_alpha  60.59913
_cell_angle_beta   126.93623
_cell_angle_gamma  145.43351
_cell_volume       153.05517
_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 0.30166 0.63128 0.93294 1.00000
  Th2 Th 0.69834 0.36872 0.06706 1.00000
  Zr1 Zr 0.25070 0.07495 0.32566 1.00000
  Zr2 Zr 0.74930 0.92505 0.67434 1.00000
  Au1 Au 0.42813 0.21605 0.64418 1.00000
  Au2 Au 0.57187 0.78395 0.35582 1.00000
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