Navigation

HEAS Data Platform · Materials Science Database

AcTb8Tm3

Alexandria ALEX

Alex-ID: agm005998326 · Space group: Immm (#71)

Basic Information

Formula
AcTb8Tm3
Alex-ID
agm005998326
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
422.39
ų
Cell a
8.7370
Å
Cell b
8.7370
Å
Cell c
8.7370
Å
α angle
98.00
°
β angle
137.13
°
γ angle
97.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb8Tm3
Ac
1.00 · 8.3%
Tb
8.00 · 66.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3520
eV/atom
Formation energy
0.3488
eV/atom
Corrected total energy
-50.3964
eV
Raw total energy
-50.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
16.2313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Tb5Tm4 Tb5Tm Ac

Computed at

2023-09-12 21:31:30

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: agm005998326).

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 agm005998326
data_agm005998326
_cell_length_a     8.73705
_cell_length_b     8.73704
_cell_length_c     8.73705
_cell_angle_alpha  97.99918
_cell_angle_beta   137.12557
_cell_angle_gamma  97.35371
_cell_volume       422.38679
_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 0.99999 0.00000 0.99999 1.00000
  Tb1 Tb 0.50889 0.26999 0.23904 1.00000
  Tb2 Tb 0.49111 0.73014 0.76111 1.00000
  Tb3 Tb 0.96905 0.73001 0.23890 1.00000
  Tb4 Tb 0.03096 0.26986 0.76097 1.00000
  Tb5 Tb 0.17182 0.42531 0.25331 1.00000
  Tb6 Tb 0.82818 0.08149 0.25349 1.00000
  Tb7 Tb 0.82800 0.57469 0.74651 1.00000
  Tb8 Tb 0.17199 0.91851 0.74669 1.00000
  Tm1 Tm 0.50000 0.72605 0.22605 1.00000
  Tm2 Tm 0.50000 0.27395 0.77395 1.00000
  Tm3 Tm 0.99999 0.50000 0.50000 1.00000
Get direct link