Navigation

HEAS Data Platform · Materials Science Database

AcSm5In6

Alexandria ALEX

Alex-ID: agm006115942 · Space group: Immm (#71)

Basic Information

Formula
AcSm5In6
Alex-ID
agm006115942
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.88
ų
Cell a
5.5025
Å
Cell b
7.7053
Å
Cell c
9.5138
Å
α angle
113.89
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm5In6
Ac
1.00 · 8.3%
Sm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-49.7395
eV
Raw total energy
-49.7395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.3802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

SmIn AcIn

Computed at

2023-08-28 22:16:57.261685

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: agm006115942).

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 agm006115942
data_agm006115942
_cell_length_a     5.50248
_cell_length_b     7.70529
_cell_length_c     9.51384
_cell_angle_alpha  113.88851
_cell_angle_beta   106.80960
_cell_angle_gamma  89.99870
_cell_volume       349.88258
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66034 0.16034 0.32068 1.00000
  Sm2 Sm 0.32977 0.32977 0.65954 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.67023 0.67023 0.34046 1.00000
  Sm5 Sm 0.33966 0.83966 0.67932 1.00000
  In1 In 0.82852 0.56824 0.65705 1.00000
  In2 In 0.82853 0.08881 0.65705 1.00000
  In3 In 0.49998 0.72894 1.00000 1.00000
  In4 In 0.50002 0.27106 0.00000 1.00000
  In5 In 0.17147 0.91119 0.34295 1.00000
  In6 In 0.17148 0.43176 0.34295 1.00000
Get direct link