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Sc2Be2FeRh5

Alexandria ALEX

Alex-ID: agm032309638 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Be2FeRh5
Alex-ID
agm032309638
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
276.50
ų
Cell a
9.4490
Å
Cell b
9.4490
Å
Cell c
3.0969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be2FeRh5
Sc
4.00 · 20.0%
Be
4.00 · 20.0%
Fe
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6985
eV/atom
Corrected total energy
-144.6407
eV
Raw total energy
-144.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.1868
Total magnetisation
7.7851
μB

Additional Information

Prototype ID

AB2C2D5_81_spg14

Decomposition

Sc2Be2FeRh5

Computed at

2024-11-14 04:22:32.300453

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: agm032309638).

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 agm032309638
data_agm032309638
_cell_length_a     9.44895
_cell_length_b     9.44895
_cell_length_c     3.09690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.49948
_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
  Sc1 Sc 0.67522 0.17522 0.00000 1.00000
  Sc2 Sc 0.32478 0.82478 0.00000 1.00000
  Sc3 Sc 0.17522 0.32478 0.00000 1.00000
  Sc4 Sc 0.82478 0.67522 0.00000 1.00000
  Be1 Be 0.12409 0.62409 0.00000 1.00000
  Be2 Be 0.87591 0.37591 0.00000 1.00000
  Be3 Be 0.62409 0.87591 0.00000 1.00000
  Be4 Be 0.37591 0.12409 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.20797 0.07007 0.50000 1.00000
  Rh2 Rh 0.79203 0.92993 0.50000 1.00000
  Rh3 Rh 0.07007 0.79203 0.50000 1.00000
  Rh4 Rh 0.70797 0.42993 0.50000 1.00000
  Rh5 Rh 0.92993 0.20797 0.50000 1.00000
  Rh6 Rh 0.29203 0.57007 0.50000 1.00000
  Rh7 Rh 0.57007 0.70797 0.50000 1.00000
  Rh8 Rh 0.42993 0.29203 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.50000 1.00000
  Rh10 Rh 0.00000 0.50000 0.50000 1.00000
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