CaEr4Zr4O14

Alexandria ALEX

Alex-ID: agm005243456 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

CaEr4Zr4O14

Alex-ID

agm005243456

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

302.27

Å³

Cell a

3.7388

Cell b

14.9235

Cell c

12.8802

α angle

30.34

β angle

56.38

γ angle

61.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaEr4Zr4O14

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.3148

eV/atom

Formation energy

-3.5157

eV/atom

Corrected total energy

-204.7224

Raw total energy

-194.8904

Electronic Structure

Indirect band gap

0.2606

Direct band gap

0.5040

DOS at Fermi level

1.2790

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D14_9_spg6

Decomposition

Er4Zr3O12 CaZrO3 Zr3O Er2O3

Computed at

2024-10-07 03:16:35

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: agm005243456).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243456
data_agm005243456
_cell_length_a     3.73883
_cell_length_b     14.92353
_cell_length_c     12.88015
_cell_angle_alpha  30.33614
_cell_angle_beta   56.38325
_cell_angle_gamma  61.45624
_cell_volume       302.27421
_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 0.44043 1.00000 0.24254 1.00000
  Er1 Er 0.97286 0.29490 0.94585 1.00000
  Er2 Er 0.94652 0.00000 0.53262 1.00000
  Er3 Er 0.97286 0.70510 0.53565 1.00000
  Er4 Er 0.03407 0.50000 0.49177 1.00000
  Zr1 Zr 0.13667 0.00000 0.96989 1.00000
  Zr2 Zr 0.98698 0.50000 0.00707 1.00000
  Zr3 Zr 0.02434 0.26488 0.48415 1.00000
  Zr4 Zr 0.02434 0.73512 0.01390 1.00000
  O1 O 0.14397 1.00000 0.13482 1.00000
  O2 O 0.23209 0.22116 0.15788 1.00000
  O3 O 0.24271 0.00000 0.63859 1.00000
  O4 O 0.25768 0.50000 0.13227 1.00000
  O5 O 0.32073 0.23702 0.62361 1.00000
  O6 O 0.32073 0.76298 0.09765 1.00000
  O7 O 0.76735 0.27069 0.35617 1.00000
  O8 O 0.78627 0.00000 0.88095 1.00000
  O9 O 0.77795 0.50000 0.37144 1.00000
  O10 O 0.71061 0.26534 0.85086 1.00000
  O11 O 0.71061 0.73466 0.38155 1.00000
  O12 O 0.23209 0.77884 0.60021 1.00000
  O13 O 0.70862 0.50000 0.89263 1.00000
  O14 O 0.76735 0.72931 0.89754 1.00000

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