Navigation

HEAS Data Platform · Materials Science Database

Ac3Tb2Y

Alexandria ALEX

Alex-ID: agm005776628 · Space group: Fddd (#70)

Basic Information

Formula
Ac3Tb2Y
Alex-ID
agm005776628
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
460.76
ų
Cell a
7.5501
Å
Cell b
6.5718
Å
Cell c
12.5518
Å
α angle
110.50
°
β angle
90.00
°
γ angle
125.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb2Y
Ac
6.00 · 50.0%
Tb
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
0.0748
eV/atom
Corrected total energy
-55.2088
eV
Raw total energy
-55.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.1883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1028_spg15

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2023-08-25 10:28:46.228982

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: agm005776628).

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 agm005776628
data_agm005776628
_cell_length_a     7.55007
_cell_length_b     6.57185
_cell_length_c     12.55178
_cell_angle_alpha  110.50284
_cell_angle_beta   90.00003
_cell_angle_gamma  125.05943
_cell_volume       460.76436
_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 0.37451 1.00000 0.75000 1.00000
  Ac2 Ac 0.62549 0.00000 0.25000 1.00000
  Ac3 Ac 0.95774 0.66625 0.91650 1.00000
  Ac4 Ac 0.29149 0.33375 0.58350 1.00000
  Ac5 Ac 0.70851 0.66625 0.41650 1.00000
  Ac6 Ac 0.04226 0.33375 0.08350 1.00000
  Tb1 Tb 0.20904 0.66726 0.41709 1.00000
  Tb2 Tb 0.45822 0.66726 0.91709 1.00000
  Tb3 Tb 0.54178 0.33274 0.08291 1.00000
  Tb4 Tb 0.79096 0.33274 0.58291 1.00000
  Y1 Y 0.12545 1.00000 0.25000 1.00000
  Y2 Y 0.87455 0.00000 0.75000 1.00000
Get direct link