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Ac3LaTb8

Alexandria ALEX

Alex-ID: agm006013602 · Space group: I-42m (#121)

Basic Information

Formula
Ac3LaTb8
Alex-ID
agm006013602
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
478.95
ų
Cell a
8.6402
Å
Cell b
8.6402
Å
Cell c
8.6403
Å
α angle
96.80
°
β angle
116.16
°
γ angle
116.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3LaTb8
Ac
3.00 · 25.0%
La
1.00 · 8.3%
Tb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5818
eV/atom
Formation energy
0.5805
eV/atom
Corrected total energy
-47.3449
eV
Raw total energy
-47.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
16.5165
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_222_spg121

Decomposition

LaTb7 Ac Tb

Computed at

2023-09-08 08:20:04.342088

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: agm006013602).

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 agm006013602
data_agm006013602
_cell_length_a     8.64024
_cell_length_b     8.64021
_cell_length_c     8.64026
_cell_angle_alpha  96.79960
_cell_angle_beta   116.15647
_cell_angle_gamma  116.15364
_cell_volume       478.95499
_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 0.50000 0.75000 0.25000 1.00000
  Ac2 Ac 0.50000 0.25000 0.75000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  La1 La 0.00000 1.00000 0.00000 1.00000
  Tb1 Tb 0.45981 0.19746 0.19745 1.00000
  Tb2 Tb 0.54019 0.73764 0.73764 1.00000
  Tb3 Tb 0.99999 0.80254 0.26235 1.00000
  Tb4 Tb 0.00001 0.26236 0.80255 1.00000
  Tb5 Tb 0.24642 0.36022 0.36021 1.00000
  Tb6 Tb 0.75359 0.11380 0.11380 1.00000
  Tb7 Tb 1.00000 0.63978 0.88620 1.00000
  Tb8 Tb 0.00000 0.88620 0.63979 1.00000
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