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ErZrSc

Alexandria ALEX

Alex-ID: agm005587682 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
ErZrSc
Alex-ID
agm005587682
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
158.33
ų
Cell a
3.1625
Å
Cell b
5.2728
Å
Cell c
9.4945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZrSc
Er
2.00 · 33.3%
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
0.2033
eV/atom
Corrected total energy
-37.6652
eV
Raw total energy
-37.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.6362
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC_8716_spg59

Decomposition

ZrSc2 Zr3Sc Er

Computed at

2023-06-18 10:13:41.716544

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: agm005587682).

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 agm005587682
data_agm005587682
_cell_length_a     3.16251
_cell_length_b     5.27284
_cell_length_c     9.49454
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99761
_cell_angle_gamma  89.99596
_cell_volume       158.32551
_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 0.50000 0.93170 1.00000
  Er2 Er 1.00000 1.00000 0.06830 1.00000
  Zr1 Zr 0.00000 0.00000 0.44473 1.00000
  Zr2 Zr 0.50000 0.50000 0.55527 1.00000
  Sc1 Sc 0.00000 0.50000 0.26632 1.00000
  Sc2 Sc 0.50000 1.00000 0.73368 1.00000
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