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Th2Be2Au5

Alexandria ALEX

Alex-ID: agm009479225 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th2Be2Au5
Alex-ID
agm009479225
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.47
ų
Cell a
4.4186
Å
Cell b
4.4186
Å
Cell c
9.0899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Be2Au5
Th
2.00 · 22.2%
Be
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-42.1575
eV
Raw total energy
-42.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_162_spg123

Decomposition

ThAu3 ThAu2 ThBe13

Computed at

2024-05-28 09:39:59.131083

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: agm009479225).

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 agm009479225
data_agm009479225
_cell_length_a     4.41863
_cell_length_b     4.41863
_cell_length_c     9.08990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.47351
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.13096 1.00000
  Be2 Be 0.00000 0.00000 0.86904 1.00000
  Au1 Au 0.00000 0.50000 0.25003 1.00000
  Au2 Au 0.00000 0.50000 0.74997 1.00000
  Au3 Au 0.50000 0.00000 0.25003 1.00000
  Au4 Au 0.50000 0.00000 0.74997 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
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