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Tb7Au10

Alexandria ALEX

Alex-ID: agm007773604 · Space group: Cmce (#64)

Basic Information

Formula
Tb7Au10
Alex-ID
agm007773604
Elements
2
Sites
34
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
766.99
ų
Cell a
8.7738
Å
Cell b
8.7738
Å
Cell c
10.4304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Au10
Tb
14.00 · 41.2%
Au
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8691
eV/atom
Corrected total energy
-159.9486
eV
Raw total energy
-159.9486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
24.5116
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A7B10_5_spg64

Decomposition

Tb7Au10

Computed at

2025-03-13 02:17:46

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: agm007773604).

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 agm007773604
data_agm007773604
_cell_length_a     8.77382
_cell_length_b     8.77382
_cell_length_c     10.43040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.20838
_cell_volume       766.98832
_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
  Tb1 Tb 0.80512 0.19488 0.50000 1.00000
  Tb2 Tb 0.19488 0.80512 0.50000 1.00000
  Tb3 Tb 0.69488 0.30512 0.00000 1.00000
  Tb4 Tb 0.30512 0.69488 0.00000 1.00000
  Tb5 Tb 0.50000 0.50000 0.50000 1.00000
  Tb6 Tb 0.00000 0.00000 0.00000 1.00000
  Tb7 Tb 0.00266 0.50266 0.75000 1.00000
  Tb8 Tb 0.99734 0.49734 0.25000 1.00000
  Tb9 Tb 0.49734 0.99734 0.25000 1.00000
  Tb10 Tb 0.50266 0.00266 0.75000 1.00000
  Tb11 Tb 0.81209 0.81209 0.68823 1.00000
  Tb12 Tb 0.18791 0.18791 0.31177 1.00000
  Tb13 Tb 0.68791 0.68791 0.18823 1.00000
  Tb14 Tb 0.31209 0.31209 0.81177 1.00000
  Au1 Au 0.64820 0.35940 0.70937 1.00000
  Au2 Au 0.35180 0.64060 0.29063 1.00000
  Au3 Au 0.85180 0.14060 0.20937 1.00000
  Au4 Au 0.85940 0.14820 0.79063 1.00000
  Au5 Au 0.14820 0.85940 0.79063 1.00000
  Au6 Au 0.14060 0.85180 0.20937 1.00000
  Au7 Au 0.64060 0.35180 0.29063 1.00000
  Au8 Au 0.35940 0.64820 0.70937 1.00000
  Au9 Au 0.14512 0.43602 0.50241 1.00000
  Au10 Au 0.85488 0.56398 0.49759 1.00000
  Au11 Au 0.35488 0.06398 0.00241 1.00000
  Au12 Au 0.93602 0.64512 0.99759 1.00000
  Au13 Au 0.64512 0.93602 0.99759 1.00000
  Au14 Au 0.06398 0.35488 0.00241 1.00000
  Au15 Au 0.56398 0.85488 0.49759 1.00000
  Au16 Au 0.43602 0.14512 0.50241 1.00000
  Au17 Au 0.60366 0.60366 0.89746 1.00000
  Au18 Au 0.39634 0.39634 0.10254 1.00000
  Au19 Au 0.89634 0.89634 0.39746 1.00000
  Au20 Au 0.10366 0.10366 0.60254 1.00000
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