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Sc2AlCu(BRh2)2

Alexandria ALEX

Alex-ID: agm011362469 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2AlCu(BRh2)2
Alex-ID
agm011362469
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
263.59
ų
Cell a
9.1863
Å
Cell b
9.1863
Å
Cell c
3.1235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AlCu(BRh2)2
Sc
4.00 · 20.0%
Al
2.00 · 10.0%
Cu
2.00 · 10.0%
B
4.00 · 20.0%
Rh
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.7873
eV/atom
Corrected total energy
-142.4041
eV
Raw total energy
-142.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
10.8325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

ScAlRh2 ScB2 Sc2AlB2Rh5 Cu

Computed at

2024-04-06 15:32:19

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: agm011362469).

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 agm011362469
data_agm011362469
_cell_length_a     9.18632
_cell_length_b     9.18632
_cell_length_c     3.12352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.58956
_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 0.68041 0.18041 0.00000 1.00000
  Sc2 Sc 0.31959 0.81959 0.00000 1.00000
  Sc3 Sc 0.18041 0.31959 0.00000 1.00000
  Sc4 Sc 0.81959 0.68041 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  B1 B 0.11680 0.61680 0.00000 1.00000
  B2 B 0.88320 0.38320 0.00000 1.00000
  B3 B 0.61680 0.88320 0.00000 1.00000
  B4 B 0.38320 0.11680 0.00000 1.00000
  Rh1 Rh 0.56298 0.72300 0.50000 1.00000
  Rh2 Rh 0.43702 0.27700 0.50000 1.00000
  Rh3 Rh 0.06298 0.77700 0.50000 1.00000
  Rh4 Rh 0.93702 0.22300 0.50000 1.00000
  Rh5 Rh 0.27700 0.56298 0.50000 1.00000
  Rh6 Rh 0.72300 0.43702 0.50000 1.00000
  Rh7 Rh 0.22300 0.06298 0.50000 1.00000
  Rh8 Rh 0.77700 0.93702 0.50000 1.00000
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