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Er4ZrSc

Alexandria ALEX

Alex-ID: agm003751908 · Space group: C2/c (#15)

Basic Information

Formula
Er4ZrSc
Alex-ID
agm003751908
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
348.64
ų
Cell a
6.0919
Å
Cell b
8.6948
Å
Cell c
8.2699
Å
α angle
113.19
°
β angle
100.38
°
γ angle
110.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ZrSc
Er
8.00 · 66.7%
Zr
2.00 · 16.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
0.1565
eV/atom
Corrected total energy
-64.3839
eV
Raw total energy
-64.3839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
21.5634
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

ZrSc2 Zr3Sc Er

Computed at

2022-04-19 01:14:59.155249

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: agm003751908).

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 agm003751908
data_agm003751908
_cell_length_a     6.09189
_cell_length_b     8.69478
_cell_length_c     8.26989
_cell_angle_alpha  113.19315
_cell_angle_beta   100.37687
_cell_angle_gamma  110.97728
_cell_volume       348.64459
_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 0.05516 0.19072 0.78622 1.00000
  Er2 Er 0.76007 0.71438 0.61956 1.00000
  Er3 Er 0.23106 0.59549 0.78622 1.00000
  Er4 Er 0.35949 0.90518 0.61956 1.00000
  Er5 Er 0.64051 0.09482 0.38044 1.00000
  Er6 Er 0.76894 0.40451 0.21378 1.00000
  Er7 Er 0.23993 0.28562 0.38044 1.00000
  Er8 Er 0.94484 0.80928 0.21378 1.00000
  Zr1 Zr 0.24922 0.99922 0.99843 1.00000
  Zr2 Zr 0.75078 0.00078 0.00157 1.00000
  Sc1 Sc 0.34801 0.59801 0.19601 1.00000
  Sc2 Sc 0.65199 0.40199 0.80399 1.00000
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