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CeEr14Zr

Alexandria ALEX

Alex-ID: agm005804197 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeEr14Zr
Alex-ID
agm005804197
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
477.93
ų
Cell a
6.9738
Å
Cell b
6.9738
Å
Cell c
9.8269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr14Zr
Ce
1.00 · 6.3%
Er
14.00 · 87.5%
Zr
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
0.0468
eV/atom
Corrected total energy
-77.6139
eV
Raw total energy
-77.6139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6733
Total magnetisation
-0.8509
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ce Er Zr

Computed at

2023-07-21 01:57:49.669564

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: agm005804197).

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 agm005804197
data_agm005804197
_cell_length_a     6.97384
_cell_length_b     6.97384
_cell_length_c     9.82690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00982
_cell_volume       477.92653
_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
  Ce1 Ce 0.87519 0.12481 0.00000 1.00000
  Er1 Er 0.37500 0.62500 0.50000 1.00000
  Er2 Er 0.87489 0.12511 0.50000 1.00000
  Er3 Er 0.87490 0.62476 0.00000 1.00000
  Er4 Er 0.87502 0.62516 0.50000 1.00000
  Er5 Er 0.37524 0.12510 0.00000 1.00000
  Er6 Er 0.37484 0.12498 0.50000 1.00000
  Er7 Er 0.62106 0.87107 0.75526 1.00000
  Er8 Er 0.62106 0.87107 0.24474 1.00000
  Er9 Er 0.12893 0.37894 0.75526 1.00000
  Er10 Er 0.12893 0.37894 0.24474 1.00000
  Er11 Er 0.12884 0.87116 0.75526 1.00000
  Er12 Er 0.12884 0.87116 0.24474 1.00000
  Er13 Er 0.62116 0.37884 0.75519 1.00000
  Er14 Er 0.62116 0.37884 0.24481 1.00000
  Zr1 Zr 0.37494 0.62506 0.00000 1.00000
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