Navigation

HEAS Data Platform · Materials Science Database

Ac5(LaSm)3

Alexandria ALEX

Alex-ID: agm005685455 · Space group: Amm2 (#38)

Basic Information

Formula
Ac5(LaSm)3
Alex-ID
agm005685455
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
448.23
ų
Cell a
3.8461
Å
Cell b
10.8268
Å
Cell c
12.6463
Å
α angle
115.35
°
β angle
107.70
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(LaSm)3
Ac
5.00 · 45.5%
La
3.00 · 27.3%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.1123
eV/atom
Corrected total energy
-48.2603
eV
Raw total energy
-48.2603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_83_spg38

Decomposition

LaSm Ac

Computed at

2023-06-24 12:52:07.154664

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: agm005685455).

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 agm005685455
data_agm005685455
_cell_length_a     3.84610
_cell_length_b     10.82685
_cell_length_c     12.64626
_cell_angle_alpha  115.34601
_cell_angle_beta   107.69736
_cell_angle_gamma  89.96601
_cell_volume       448.22970
_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 0.32298 0.60184 0.32253 1.00000
  Ac2 Ac 0.67719 0.27929 0.67734 1.00000
  Ac3 Ac 0.49888 0.36676 0.99986 1.00000
  Ac4 Ac 0.68903 0.66754 0.68904 1.00000
  Ac5 Ac 0.31599 0.97879 0.31112 1.00000
  La1 La 0.99634 0.65576 0.00046 1.00000
  La2 La 0.06405 0.91459 0.56371 1.00000
  La3 La 0.93699 0.35099 0.43617 1.00000
  Sm1 Sm 0.49982 0.92132 0.99996 1.00000
  Sm2 Sm 0.16545 0.21467 0.16613 1.00000
  Sm3 Sm 0.83328 0.04845 0.83369 1.00000
Get direct link