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Ac3TbCu2

Alexandria ALEX

Alex-ID: agm034755761 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ac3TbCu2
Alex-ID
agm034755761
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
370.19
ų
Cell a
5.2562
Å
Cell b
7.3205
Å
Cell c
9.6210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TbCu2
Ac
6.00 · 50.0%
Tb
2.00 · 16.7%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-50.6475
eV
Raw total energy
-50.6475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
11.8693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_127_spg51

Decomposition

TbCu Ac AcCu2

Computed at

2025-04-13 18:47:32

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: agm034755761).

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 agm034755761
data_agm034755761
_cell_length_a     5.25619
_cell_length_b     7.32046
_cell_length_c     9.62102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.19472
_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 0.50000 0.49692 0.58168 1.00000
  Ac2 Ac 0.50000 0.99692 0.41832 1.00000
  Ac3 Ac 0.00000 0.63903 0.32969 1.00000
  Ac4 Ac 0.00000 0.13903 0.67031 1.00000
  Ac5 Ac 0.50000 0.35419 0.14913 1.00000
  Ac6 Ac 0.50000 0.85419 0.85087 1.00000
  Tb1 Tb 0.00000 0.50682 0.91768 1.00000
  Tb2 Tb 0.00000 0.00682 0.08232 1.00000
  Cu1 Cu 0.00000 0.72148 0.65840 1.00000
  Cu2 Cu 0.00000 0.22148 0.34160 1.00000
  Cu3 Cu 0.50000 0.28131 0.84915 1.00000
  Cu4 Cu 0.50000 0.78131 0.15085 1.00000
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