Navigation

HEAS Data Platform · Materials Science Database

Ac3TbIn3

Alexandria ALEX

Alex-ID: agm052199178 · Space group: C2/m (#12)

Basic Information

Formula
Ac3TbIn3
Alex-ID
agm052199178
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.20
ų
Cell a
6.8397
Å
Cell b
6.8397
Å
Cell c
16.4971
Å
α angle
70.75
°
β angle
109.25
°
γ angle
136.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TbIn3
Ac
6.00 · 42.9%
Tb
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-55.5364
eV
Raw total energy
-55.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
14.4931
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_192_spg12

Decomposition

Ac2Tb3In4 Ac4TbIn3 AcIn

Computed at

2025-03-01 06:10:40

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: agm052199178).

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 agm052199178
data_agm052199178
_cell_length_a     6.83971
_cell_length_b     6.83971
_cell_length_c     16.49709
_cell_angle_alpha  70.74963
_cell_angle_beta   109.25037
_cell_angle_gamma  136.21242
_cell_volume       499.19871
_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 0.50906 0.49094 0.87359 1.00000
  Ac2 Ac 0.49094 0.50906 0.12641 1.00000
  Ac3 Ac 0.26050 0.73950 0.27842 1.00000
  Ac4 Ac 0.73950 0.26050 0.72158 1.00000
  Ac5 Ac 0.39429 0.60571 0.57447 1.00000
  Ac6 Ac 0.60571 0.39429 0.42553 1.00000
  Tb1 Tb 0.77058 0.22942 0.09298 1.00000
  Tb2 Tb 0.22942 0.77058 0.90702 1.00000
  In1 In 0.87800 0.12200 0.94777 1.00000
  In2 In 0.12200 0.87800 0.05223 1.00000
  In3 In 0.10928 0.89072 0.57592 1.00000
  In4 In 0.89072 0.10928 0.42408 1.00000
  In5 In 0.97448 0.02552 0.27573 1.00000
  In6 In 0.02552 0.97448 0.72427 1.00000
Get direct link