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BaCa2HoEr2Zr2(CuO7)2

Alexandria ALEX

Alex-ID: agm010401686 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaCa2HoEr2Zr2(CuO7)2
Alex-ID
agm010401686
Elements
7
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
341.68
ų
Cell a
3.8670
Å
Cell b
3.8945
Å
Cell c
22.7652
Å
α angle
85.40
°
β angle
89.07
°
γ angle
89.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2HoEr2Zr2(CuO7)2
Ba
1.00 · 4.2%
Ca
2.00 · 8.3%
Ho
1.00 · 4.2%
Er
2.00 · 8.3%
Zr
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-3.1122
eV/atom
Corrected total energy
-189.1551
eV
Raw total energy
-179.3230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9859
Total magnetisation
-0.2574
μB

Additional Information

Prototype ID

ABC2D2E2F2G14_1_spg1

Decomposition

Ca(CuO2)2 Ca2ZrO4 Ho11Er5O24 CaZrO3 CaCu3O4 BaZrO3 Er2O3

Computed at

2024-06-05 13:31:23.202620

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: agm010401686).

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 agm010401686
data_agm010401686
_cell_length_a     3.86697
_cell_length_b     3.89454
_cell_length_c     22.76515
_cell_angle_alpha  85.40330
_cell_angle_beta   89.06684
_cell_angle_gamma  89.43363
_cell_volume       341.68417
_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
  Ba1 Ba 0.73280 0.35817 0.45112 1.00000
  Ca1 Ca 0.75753 0.01703 0.18862 1.00000
  Ca2 Ca 0.23101 0.76028 0.78265 1.00000
  Ho1 Ho 0.28259 0.69099 0.93585 1.00000
  Er1 Er 0.22134 0.89682 0.57703 1.00000
  Er2 Er 0.77235 0.14284 0.03546 1.00000
  Zr1 Zr 0.24427 0.91327 0.33101 1.00000
  Zr2 Zr 0.70641 0.31440 0.67338 1.00000
  Cu1 Cu 0.26518 0.56268 0.11822 1.00000
  Cu2 Cu 0.77489 0.23072 0.84853 1.00000
  O1 O 0.25271 0.96026 0.24304 1.00000
  O2 O 0.93353 0.27548 0.75675 1.00000
  O3 O 0.74142 0.90031 0.36113 1.00000
  O4 O 0.24129 0.39901 0.36151 1.00000
  O5 O 0.19227 0.40333 0.63583 1.00000
  O6 O 0.56876 0.81224 0.69574 1.00000
  O7 O 0.22954 0.82672 0.48713 1.00000
  O8 O 0.71678 0.14174 0.57909 1.00000
  O9 O 0.77542 0.66385 0.99064 1.00000
  O10 O 0.27656 0.16868 0.98565 1.00000
  O11 O 0.76420 0.54523 0.12829 1.00000
  O12 O 0.26650 0.06625 0.10837 1.00000
  O13 O 0.28203 0.22467 0.86337 1.00000
  O14 O 0.77062 0.72503 0.86161 1.00000
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