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Ac3Sm3Ge4

Alexandria ALEX

Alex-ID: agm005683960 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ac3Sm3Ge4
Alex-ID
agm005683960
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
298.20
ų
Cell a
4.5280
Å
Cell b
8.1258
Å
Cell c
8.1258
Å
α angle
94.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sm3Ge4
Ac
3.00 · 30.0%
Sm
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.6917
eV/atom
Corrected total energy
-51.8824
eV
Raw total energy
-51.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0938
eV
DOS at Fermi level
4.5497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_23_spg38

Decomposition

Sm4Ge3 Ac4Ge3 Ac

Computed at

2023-06-29 08:32:42.338011

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: agm005683960).

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 agm005683960
data_agm005683960
_cell_length_a     4.52799
_cell_length_b     8.12578
_cell_length_c     8.12578
_cell_angle_alpha  94.14056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.19533
_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 0.50000 0.83655 0.16345 1.00000
  Ac2 Ac 0.50000 0.32992 0.33716 1.00000
  Ac3 Ac 0.50000 0.66284 0.67008 1.00000
  Sm1 Sm 0.00000 0.49536 0.00225 1.00000
  Sm2 Sm 0.00000 0.99775 0.50464 1.00000
  Sm3 Sm 0.50000 0.16922 0.83078 1.00000
  Ge1 Ge 0.00000 0.63863 0.36137 1.00000
  Ge2 Ge 0.00000 0.34927 0.65073 1.00000
  Ge3 Ge 0.00000 0.89156 0.87111 1.00000
  Ge4 Ge 0.00000 0.12889 0.10844 1.00000
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