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CaEr4Zr4O14

Alexandria ALEX

Alex-ID: agm005291052 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaEr4Zr4O14
Alex-ID
agm005291052
Elements
4
Sites
23
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
330.10
ų
Cell a
4.1190
Å
Cell b
7.1393
Å
Cell c
11.2358
Å
α angle
87.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr4Zr4O14
Ca
1.00 · 4.3%
Er
4.00 · 17.4%
Zr
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.8293
eV/atom
Formation energy
-3.0012
eV/atom
Corrected total energy
-192.8878
eV
Raw total energy
-183.0557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
3.1934
Total magnetisation
-0.2426
μB

Additional Information

Prototype ID

AB4C4D14_11_spg10

Decomposition

Er4Zr3O12 CaZrO3 Zr3O Er2O3

Computed at

2023-05-09 11:07:06.960946

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: agm005291052).

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 agm005291052
data_agm005291052
_cell_length_a     4.11904
_cell_length_b     7.13932
_cell_length_c     11.23576
_cell_angle_alpha  87.49619
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.09587
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.25202 0.28622 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.74798 0.71378 1.00000
  Zr1 Zr 0.00000 0.23710 0.71865 1.00000
  Zr2 Zr 0.00000 0.76290 0.28135 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.26001 0.87899 1.00000
  O2 O 0.00000 0.00387 0.18419 1.00000
  O3 O 0.50000 0.24860 0.38156 1.00000
  O4 O 0.50000 0.74941 0.37402 1.00000
  O5 O 0.00000 0.03626 0.59624 1.00000
  O6 O 0.00000 0.49079 0.60916 1.00000
  O7 O 0.00000 0.96374 0.40376 1.00000
  O8 O 0.50000 0.25059 0.62598 1.00000
  O9 O 0.50000 0.75140 0.61844 1.00000
  O10 O 0.00000 0.99613 0.81581 1.00000
  O11 O 0.00000 0.61043 0.88839 1.00000
  O12 O 0.00000 0.38957 0.11161 1.00000
  O13 O 0.50000 0.73999 0.12101 1.00000
  O14 O 0.00000 0.50921 0.39084 1.00000
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