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Er3(ZrSc)2

Alexandria ALEX

Alex-ID: agm005559629 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
Er3(ZrSc)2
Alex-ID
agm005559629
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
376.84
ų
Cell a
7.8812
Å
Cell b
7.8812
Å
Cell c
7.8812
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(ZrSc)2
Er
6.00 · 42.9%
Zr
4.00 · 28.6%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3259
eV/atom
Formation energy
0.3108
eV/atom
Corrected total energy
-82.5453
eV
Raw total energy
-82.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4264
Total magnetisation
-0.0090
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

ZrSc2 Zr3Sc Er

Computed at

2023-06-09 19:52:20.120865

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: agm005559629).

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 agm005559629
data_agm005559629
_cell_length_a     7.88122
_cell_length_b     7.88122
_cell_length_c     7.88122
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       376.84147
_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 0.67289 0.75000 0.92289 1.00000
  Er2 Er 0.82711 0.25000 0.57711 1.00000
  Er3 Er 0.07711 0.32711 0.25000 1.00000
  Er4 Er 0.42289 0.17289 0.75000 1.00000
  Er5 Er 0.25000 0.92289 0.17289 1.00000
  Er6 Er 0.75000 0.57711 0.32711 1.00000
  Zr1 Zr 0.00000 0.00000 0.80382 1.00000
  Zr2 Zr 0.50000 0.80382 0.50000 1.00000
  Zr3 Zr 0.19618 0.69618 0.69618 1.00000
  Zr4 Zr 0.30382 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.40300 1.00000
  Sc2 Sc 0.50000 0.40300 0.50000 1.00000
  Sc3 Sc 0.59700 0.09700 0.09700 1.00000
  Sc4 Sc 0.90300 0.50000 0.00000 1.00000
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