Navigation

HEAS Data Platform · Materials Science Database

Ac7La3Sc2

Alexandria ALEX

Alex-ID: agm101782852 · Space group: R32 (#155)

Basic Information

Formula
Ac7La3Sc2
Alex-ID
agm101782852
Elements
3
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
474.52
ų
Cell a
6.7072
Å
Cell b
6.7071
Å
Cell c
12.7803
Å
α angle
74.80
°
β angle
74.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7La3Sc2
Ac
7.00 · 58.3%
La
3.00 · 25.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-55.0479
eV
Raw total energy
-55.0479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
21.3504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_796_spg5

Decomposition

Ac AcLa11 Sc

Computed at

2025-05-17 12:12:15

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: agm101782852).

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 agm101782852
data_agm101782852
_cell_length_a     6.70722
_cell_length_b     6.70711
_cell_length_c     12.78033
_cell_angle_alpha  74.79613
_cell_angle_beta   74.79514
_cell_angle_gamma  59.99715
_cell_volume       474.51630
_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 0.49988 0.50012 0.49996 1.00000
  Ac2 Ac 0.57010 0.26756 0.23571 1.00000
  Ac3 Ac 0.92674 0.56973 0.23610 1.00000
  Ac4 Ac 0.26765 0.92643 0.23637 1.00000
  Ac5 Ac 0.73254 0.42983 0.76428 1.00000
  Ac6 Ac 0.43043 0.07315 0.76385 1.00000
  Ac7 Ac 0.07365 0.73224 0.76364 1.00000
  La1 La 0.00090 0.99917 0.00003 1.00000
  La2 La 0.83470 0.83586 0.49371 1.00000
  La3 La 0.16403 0.16527 0.50631 1.00000
  Sc1 Sc 0.66647 0.66719 0.00167 1.00000
  Sc2 Sc 0.33290 0.33345 0.99837 1.00000
Get direct link