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ErZrCd

Alexandria ALEX

Alex-ID: agm005689910 · Space group: P4/nmm (#129)

Basic Information

Formula
ErZrCd
Alex-ID
agm005689910
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
148.20
ų
Cell a
3.3238
Å
Cell b
3.3236
Å
Cell c
13.4161
Å
α angle
90.00
°
β angle
90.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZrCd
Er
2.00 · 33.3%
Zr
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.0916
eV/atom
Corrected total energy
-28.6190
eV
Raw total energy
-28.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
6.4461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Zr ErCd

Computed at

2023-06-19 13:16:31.931865

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: agm005689910).

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 agm005689910
data_agm005689910
_cell_length_a     3.32378
_cell_length_b     3.32357
_cell_length_c     13.41607
_cell_angle_alpha  90.00165
_cell_angle_beta   90.01803
_cell_angle_gamma  89.99371
_cell_volume       148.20462
_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 0.87236 0.29082 0.50069 1.00000
  Er2 Er 0.37238 0.79158 0.01160 1.00000
  Zr1 Zr 0.87227 0.29161 0.83726 1.00000
  Zr2 Zr 0.37226 0.79109 0.67504 1.00000
  Cd1 Cd 0.87271 0.29109 0.18199 1.00000
  Cd2 Cd 0.37259 0.79051 0.33032 1.00000
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