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Ac2Tb3

Alexandria ALEX

Alex-ID: agm012579720 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac2Tb3
Alex-ID
agm012579720
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
182.67
ų
Cell a
3.7663
Å
Cell b
3.7663
Å
Cell c
14.8694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb3
Ac
2.00 · 40.0%
Tb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-21.9276
eV
Raw total energy
-21.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_131_spg8

Decomposition

Tb Ac

Computed at

2025-04-16 18:16:41

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: agm012579720).

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 agm012579720
data_agm012579720
_cell_length_a     3.76633
_cell_length_b     3.76633
_cell_length_c     14.86935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.66661
_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
  Ac1 Ac 0.66667 0.33333 0.70255 1.00000
  Ac2 Ac 0.33333 0.66667 0.29745 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.90639 1.00000
  Tb3 Tb 0.66667 0.33333 0.09361 1.00000
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