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Ac2Tb5Ti2

Alexandria ALEX

Alex-ID: agm009145145 · Space group: Immm (#71)

Basic Information

Formula
Ac2Tb5Ti2
Alex-ID
agm009145145
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.14
ų
Cell a
9.1512
Å
Cell b
9.1512
Å
Cell c
3.5848
Å
α angle
78.70
°
β angle
78.70
°
γ angle
101.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb5Ti2
Ac
2.00 · 22.2%
Tb
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
0.2087
eV/atom
Corrected total energy
-45.2904
eV
Raw total energy
-45.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3617
Total magnetisation
-0.0091
μB

Additional Information

Prototype ID

A2B2C5_1139_spg2

Decomposition

Ac Tb Ti

Computed at

2024-07-14 01:06:45.690235

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: agm009145145).

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 agm009145145
data_agm009145145
_cell_length_a     9.15123
_cell_length_b     9.15123
_cell_length_c     3.58475
_cell_angle_alpha  78.69994
_cell_angle_beta   78.69994
_cell_angle_gamma  101.92978
_cell_volume       279.14307
_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 0.36092 0.63908 0.50000 1.00000
  Ac2 Ac 0.63908 0.36092 0.50000 1.00000
  Tb1 Tb 0.32898 0.00893 0.83067 1.00000
  Tb2 Tb 0.67102 0.99107 0.16933 1.00000
  Tb3 Tb 0.00893 0.32898 0.83067 1.00000
  Tb4 Tb 0.99107 0.67102 0.16933 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.70715 0.70715 0.79281 1.00000
  Ti2 Ti 0.29285 0.29285 0.20719 1.00000
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