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ErSc2Cu9

Alexandria ALEX

Alex-ID: agm044148575 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
ErSc2Cu9
Alex-ID
agm044148575
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
359.47
ų
Cell a
5.0740
Å
Cell b
5.0740
Å
Cell c
16.1224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2Cu9
Er
2.00 · 8.3%
Sc
4.00 · 16.7%
Cu
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.1725
eV/atom
Corrected total energy
-113.4704
eV
Raw total energy
-113.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
18.6976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

Sc2Cu7 ErCu2

Computed at

2024-12-06 04:43:00

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: agm044148575).

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 agm044148575
data_agm044148575
_cell_length_a     5.07402
_cell_length_b     5.07402
_cell_length_c     16.12244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.47316
_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
  Er1 Er 0.33333 0.66667 0.75000 1.00000
  Er2 Er 0.66667 0.33333 0.25000 1.00000
  Sc1 Sc 0.33333 0.66667 0.53488 1.00000
  Sc2 Sc 0.66667 0.33333 0.03488 1.00000
  Sc3 Sc 0.66667 0.33333 0.46512 1.00000
  Sc4 Sc 0.33333 0.66667 0.96512 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.00000 0.25000 1.00000
  Cu4 Cu 0.00000 0.00000 0.75000 1.00000
  Cu5 Cu 0.33333 0.66667 0.25000 1.00000
  Cu6 Cu 0.66667 0.33333 0.75000 1.00000
  Cu7 Cu 0.16812 0.33624 0.12316 1.00000
  Cu8 Cu 0.66376 0.83188 0.12316 1.00000
  Cu9 Cu 0.16812 0.83188 0.12316 1.00000
  Cu10 Cu 0.83188 0.66376 0.62316 1.00000
  Cu11 Cu 0.33624 0.16812 0.62316 1.00000
  Cu12 Cu 0.83188 0.16812 0.62316 1.00000
  Cu13 Cu 0.33624 0.16812 0.87684 1.00000
  Cu14 Cu 0.83188 0.66376 0.87684 1.00000
  Cu15 Cu 0.83188 0.16812 0.87684 1.00000
  Cu16 Cu 0.66376 0.83188 0.37684 1.00000
  Cu17 Cu 0.16812 0.33624 0.37684 1.00000
  Cu18 Cu 0.16812 0.83188 0.37684 1.00000
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