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Ac2SmFe6H

Alexandria ALEX

Alex-ID: agm008055239 · Space group: R3m (#160)

Basic Information

Formula
Ac2SmFe6H
Alex-ID
agm008055239
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
181.84
ų
Cell a
7.2399
Å
Cell b
7.2399
Å
Cell c
7.2399
Å
α angle
46.42
°
β angle
46.42
°
γ angle
46.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SmFe6H
Ac
2.00 · 20.0%
Sm
1.00 · 10.0%
Fe
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4032
eV/atom
Formation energy
0.2906
eV/atom
Corrected total energy
-64.0501
eV
Raw total energy
-64.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1574
Total magnetisation
11.7436
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Ac SmH2 Fe Sm

Computed at

2024-06-24 12:00:42.417139

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: agm008055239).

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 agm008055239
data_agm008055239
_cell_length_a     7.23994
_cell_length_b     7.23994
_cell_length_c     7.23994
_cell_angle_alpha  46.42341
_cell_angle_beta   46.42341
_cell_angle_gamma  46.42341
_cell_volume       181.83551
_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 0.71846 0.71846 0.71846 1.00000
  Ac2 Ac 0.26963 0.26963 0.26963 1.00000
  Sm1 Sm 0.98366 0.98366 0.98366 1.00000
  Fe1 Fe 0.82000 0.26484 0.26484 1.00000
  Fe2 Fe 0.26484 0.26484 0.82000 1.00000
  Fe3 Fe 0.26484 0.82000 0.26484 1.00000
  Fe4 Fe 0.69180 0.21810 0.69180 1.00000
  Fe5 Fe 0.69180 0.69180 0.21810 1.00000
  Fe6 Fe 0.21810 0.69180 0.69180 1.00000
  H1 H 0.57634 0.57634 0.57634 1.00000
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