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AcLa5Tb2Y

Alexandria ALEX

Alex-ID: agm005146336 · Space group: I4/mcm (#140)

Basic Information

Formula
AcLa5Tb2Y
Alex-ID
agm005146336
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
671.24
ų
Cell a
9.4885
Å
Cell b
9.4885
Å
Cell c
10.0301
Å
α angle
118.23
°
β angle
118.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Tb2Y
Ac
2.00 · 11.1%
La
10.00 · 55.6%
Tb
4.00 · 22.2%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
0.2613
eV/atom
Corrected total energy
-84.2424
eV
Raw total energy
-84.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8762
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

LaTb La5Tb Ac LaY2

Computed at

2023-01-19 19:15:09.482246

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: agm005146336).

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 agm005146336
data_agm005146336
_cell_length_a     9.48848
_cell_length_b     9.48848
_cell_length_c     10.03009
_cell_angle_alpha  118.22925
_cell_angle_beta   118.22925
_cell_angle_gamma  90.00000
_cell_volume       671.24322
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  La1 La 0.92758 0.42758 0.25392 1.00000
  La2 La 0.67366 0.17366 0.74608 1.00000
  La3 La 0.07242 0.57242 0.74608 1.00000
  La4 La 0.17366 0.07242 0.74608 1.00000
  La5 La 0.57242 0.67366 0.74608 1.00000
  La6 La 0.82634 0.92758 0.25392 1.00000
  La7 La 0.42758 0.32634 0.25392 1.00000
  La8 La 0.32634 0.82634 0.25392 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.10988 0.39012 0.00000 1.00000
  Tb2 Tb 0.60988 0.10988 1.00000 1.00000
  Tb3 Tb 0.39012 0.89012 0.00000 1.00000
  Tb4 Tb 0.89012 0.60988 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
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