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CaSm2(InAu)3

Alexandria ALEX

Alex-ID: agm036765482 · Space group: Amm2 (#38)

Basic Information

Formula
CaSm2(InAu)3
Alex-ID
agm036765482
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
217.56
ų
Cell a
7.8077
Å
Cell b
4.1186
Å
Cell c
7.8121
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm2(InAu)3
Ca
1.00 · 11.1%
Sm
2.00 · 22.2%
In
3.00 · 33.3%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.7032
eV/atom
Corrected total energy
-35.9192
eV
Raw total energy
-35.9192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
5.2072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_100_spg1

Decomposition

SmInAu CaInAu

Computed at

2025-01-14 09:11:14

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: agm036765482).

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 agm036765482
data_agm036765482
_cell_length_a     7.80774
_cell_length_b     4.11856
_cell_length_c     7.81214
_cell_angle_alpha  90.00000
_cell_angle_beta   119.99941
_cell_angle_gamma  90.00000
_cell_volume       217.55757
_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
  Ca1 Ca 0.99998 0.00000 0.40504 1.00000
  Sm1 Sm 0.40699 0.00000 0.99938 1.00000
  Sm2 Sm 0.59301 0.00000 0.59239 1.00000
  In1 In 0.99997 0.50000 0.74218 1.00000
  In2 In 0.74527 0.50000 0.00288 1.00000
  In3 In 0.25477 0.50000 0.25770 1.00000
  Au1 Au 0.66519 0.50000 0.33422 1.00000
  Au2 Au 0.33477 0.50000 0.66908 1.00000
  Au3 Au 0.00005 0.00000 0.99724 1.00000
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