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Dy3Zr(BO3)4

Alexandria ALEX

Alex-ID: agm011666038 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Dy3Zr(BO3)4
Alex-ID
agm011666038
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.98
ų
Cell a
5.0121
Å
Cell b
6.2569
Å
Cell c
7.9472
Å
α angle
106.48
°
β angle
90.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zr(BO3)4
Dy
3.00 · 15.0%
Zr
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-3.3806
eV/atom
Corrected total energy
-176.1798
eV
Raw total energy
-167.7523
eV

Electronic Structure

Indirect band gap
0.0224
eV
Direct band gap
0.2489
eV
DOS at Fermi level
3.2734
Total magnetisation
1.0024
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

Dy(BO2)3 DyBO3 ZrO2 ZrB2

Computed at

2024-05-03 13:39:53.540781

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: agm011666038).

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 agm011666038
data_agm011666038
_cell_length_a     5.01206
_cell_length_b     6.25691
_cell_length_c     7.94717
_cell_angle_alpha  106.47911
_cell_angle_beta   90.20011
_cell_angle_gamma  90.00324
_cell_volume       238.98436
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  B1 B 0.49797 0.99932 0.75401 1.00000
  B2 B 0.00041 0.49656 0.24770 1.00000
  B3 B 0.50203 0.00068 0.24599 1.00000
  B4 B 0.99959 0.50344 0.75230 1.00000
  O1 O 0.77651 0.00288 0.75649 1.00000
  O2 O 0.27642 0.50136 0.25020 1.00000
  O3 O 0.85865 0.63748 0.38443 1.00000
  O4 O 0.35778 0.13758 0.89287 1.00000
  O5 O 0.36502 0.86178 0.61071 1.00000
  O6 O 0.86398 0.35240 0.10808 1.00000
  O7 O 0.22349 0.99712 0.24351 1.00000
  O8 O 0.72358 0.49864 0.74980 1.00000
  O9 O 0.14135 0.36252 0.61557 1.00000
  O10 O 0.64222 0.86242 0.10713 1.00000
  O11 O 0.63498 0.13822 0.38929 1.00000
  O12 O 0.13602 0.64760 0.89192 1.00000
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