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AcTbIr

Alexandria ALEX

Alex-ID: agm005668746 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcTbIr
Alex-ID
agm005668746
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.78
ų
Cell a
4.2997
Å
Cell b
4.2971
Å
Cell c
13.0377
Å
α angle
80.57
°
β angle
80.51
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbIr
Ac
2.00 · 33.3%
Tb
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.5439
eV/atom
Corrected total energy
-38.4666
eV
Raw total energy
-38.4666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
5.2398
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

Tb7Ir3 Tb5Ir3 Ac2Ir

Computed at

2023-06-18 12:40:53.600505

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: agm005668746).

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 agm005668746
data_agm005668746
_cell_length_a     4.29972
_cell_length_b     4.29708
_cell_length_c     13.03767
_cell_angle_alpha  80.57462
_cell_angle_beta   80.50880
_cell_angle_gamma  59.97965
_cell_volume       204.78270
_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 0.18619 0.12353 0.50410 1.00000
  Ac2 Ac 0.75328 0.69018 0.80326 1.00000
  Tb1 Tb 0.34359 0.28152 0.03131 1.00000
  Tb2 Tb 0.59588 0.53220 0.27604 1.00000
  Ir1 Ir 0.89502 0.83163 0.37832 1.00000
  Ir2 Ir 0.04445 0.98207 0.92904 1.00000
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