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ErScCu2

Alexandria ALEX

Alex-ID: agm005608410 · Space group: Pmma (#51)

Basic Information

Formula
ErScCu2
Alex-ID
agm005608410
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
150.22
ų
Cell a
3.3233
Å
Cell b
4.7578
Å
Cell c
9.5008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErScCu2
Er
2.00 · 25.0%
Sc
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-40.3034
eV
Raw total energy
-40.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.1056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8368_spg59

Decomposition

ScCu ErCu

Computed at

2023-07-13 11:23:04.575666

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: agm005608410).

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 agm005608410
data_agm005608410
_cell_length_a     3.32325
_cell_length_b     4.75780
_cell_length_c     9.50080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.22059
_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 0.50000 0.25000 0.37220 1.00000
  Er2 Er 0.50000 0.75000 0.62780 1.00000
  Sc1 Sc 0.50000 0.25000 0.88040 1.00000
  Sc2 Sc 0.50000 0.75000 0.11960 1.00000
  Cu1 Cu 0.00000 0.25000 0.11721 1.00000
  Cu2 Cu 0.00000 0.75000 0.88279 1.00000
  Cu3 Cu 0.00000 0.25000 0.64112 1.00000
  Cu4 Cu 0.00000 0.75000 0.35888 1.00000
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