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Ac3Sm2In3

Alexandria ALEX

Alex-ID: agm003329068 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ac3Sm2In3
Alex-ID
agm003329068
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.15
ų
Cell a
4.5294
Å
Cell b
5.4300
Å
Cell c
11.6941
Å
α angle
103.42
°
β angle
101.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sm2In3
Ac
3.00 · 37.5%
Sm
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.2915
eV/atom
Corrected total energy
-32.4134
eV
Raw total energy
-32.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.2139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Sm2In SmIn Ac4SmIn3

Computed at

2022-01-22 19:52:11.384414

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: agm003329068).

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 agm003329068
data_agm003329068
_cell_length_a     4.52945
_cell_length_b     5.42997
_cell_length_c     11.69412
_cell_angle_alpha  103.42467
_cell_angle_beta   101.16665
_cell_angle_gamma  90.00000
_cell_volume       274.15431
_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 0.62222 0.62222 0.24444 1.00000
  Ac2 Ac 0.37778 0.37778 0.75556 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.73535 0.23535 0.47070 1.00000
  Sm2 Sm 0.26465 0.76465 0.52930 1.00000
  In1 In 0.13294 0.13294 0.26589 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.86706 0.86706 0.73411 1.00000
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