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ErZr2In3

Alexandria ALEX

Alex-ID: agm012551982 · Space group: C2/m (#12)

Basic Information

Formula
ErZr2In3
Alex-ID
agm012551982
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.93
ų
Cell a
8.6144
Å
Cell b
8.6144
Å
Cell c
10.1296
Å
α angle
54.52
°
β angle
125.48
°
γ angle
151.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZr2In3
Er
2.00 · 16.7%
Zr
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.2815
eV/atom
Corrected total energy
-63.3140
eV
Raw total energy
-63.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
10.1452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_438_spg2

Decomposition

ZrIn ErIn

Computed at

2025-04-14 15:46:46

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: agm012551982).

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 agm012551982
data_agm012551982
_cell_length_a     8.61442
_cell_length_b     8.61442
_cell_length_c     10.12962
_cell_angle_alpha  54.52489
_cell_angle_beta   125.47511
_cell_angle_gamma  151.65118
_cell_volume       285.93041
_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 0.41506 0.58494 0.04237 1.00000
  Er2 Er 0.58494 0.41506 0.95763 1.00000
  Zr1 Zr 0.91894 0.08106 0.30204 1.00000
  Zr2 Zr 0.08106 0.91894 0.69796 1.00000
  Zr3 Zr 0.75308 0.24692 0.38118 1.00000
  Zr4 Zr 0.24692 0.75308 0.61882 1.00000
  In1 In 0.08817 0.91183 0.22341 1.00000
  In2 In 0.91183 0.08817 0.77659 1.00000
  In3 In 0.58369 0.41631 0.45474 1.00000
  In4 In 0.41631 0.58369 0.54526 1.00000
  In5 In 0.74435 0.25565 0.86606 1.00000
  In6 In 0.25565 0.74435 0.13394 1.00000
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