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Th2Be7Au12

Alexandria ALEX

Alex-ID: agm005674262 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Th2Be7Au12
Alex-ID
agm005674262
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
348.19
ų
Cell a
4.1634
Å
Cell b
9.8270
Å
Cell c
9.8270
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Be7Au12
Th
2.00 · 9.5%
Be
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-86.2984
eV
Raw total energy
-86.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

Be5Au BeAu Th14Au51

Computed at

2023-06-21 06:14:33.341415

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: agm005674262).

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 agm005674262
data_agm005674262
_cell_length_a     4.16344
_cell_length_b     9.82697
_cell_length_c     9.82697
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.19459
_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 0.24801 0.33333 0.66667 1.00000
  Th2 Th 0.75199 0.66667 0.33333 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.25197 0.89303 0.28470 1.00000
  Be3 Be 0.25197 0.39166 0.10696 1.00000
  Be4 Be 0.25197 0.71530 0.60834 1.00000
  Be5 Be 0.74803 0.10697 0.71530 1.00000
  Be6 Be 0.74803 0.60834 0.89304 1.00000
  Be7 Be 0.74803 0.28470 0.39166 1.00000
  Au1 Au 0.24976 0.62082 0.07896 1.00000
  Au2 Au 0.24976 0.45814 0.37918 1.00000
  Au3 Au 0.24976 0.92104 0.54186 1.00000
  Au4 Au 0.75024 0.37918 0.92104 1.00000
  Au5 Au 0.75024 0.54186 0.62082 1.00000
  Au6 Au 0.75024 0.07896 0.45814 1.00000
  Au7 Au 0.24541 0.12138 0.25761 1.00000
  Au8 Au 0.24541 0.13623 0.87862 1.00000
  Au9 Au 0.24541 0.74239 0.86377 1.00000
  Au10 Au 0.75459 0.87862 0.74239 1.00000
  Au11 Au 0.75459 0.86377 0.12138 1.00000
  Au12 Au 0.75459 0.25761 0.13623 1.00000
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