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Y3Er(AsO4)4

Alexandria ALEX

Alex-ID: agm020755329 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Y3Er(AsO4)4
Alex-ID
agm020755329
Elements
4
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
325.21
ų
Cell a
5.9733
Å
Cell b
5.9733
Å
Cell c
9.5695
Å
α angle
84.62
°
β angle
84.62
°
γ angle
73.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er(AsO4)4
Y
3.00 · 12.5%
Er
1.00 · 4.2%
As
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.8377
eV/atom
Corrected total energy
-189.9872
eV
Raw total energy
-178.7506
eV

Electronic Structure

Indirect band gap
3.6502
eV
Direct band gap
3.6502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

ErAsO4 YAsO4

Computed at

2024-09-05 16:15:08.525470

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: agm020755329).

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 agm020755329
data_agm020755329
_cell_length_a     5.97326
_cell_length_b     5.97326
_cell_length_c     9.56954
_cell_angle_alpha  84.62386
_cell_angle_beta   84.62386
_cell_angle_gamma  73.54594
_cell_volume       325.20854
_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
  Y1 Y 0.18750 0.18750 0.56250 1.00000
  Y2 Y 0.31241 0.31241 0.93803 1.00000
  Y3 Y 0.81258 0.81258 0.43699 1.00000
  Er1 Er 0.68752 0.68752 0.06247 1.00000
  As1 As 0.06190 0.06190 0.18654 1.00000
  As2 As 0.56311 0.56311 0.68845 1.00000
  As3 As 0.93651 0.93651 0.81332 1.00000
  As4 As 0.43848 0.43848 0.31168 1.00000
  O1 O 0.88243 0.88243 0.18381 1.00000
  O2 O 0.38369 0.38369 0.68637 1.00000
  O3 O 0.66665 0.02781 0.90257 1.00000
  O4 O 0.16852 0.53082 0.40053 1.00000
  O5 O 0.02781 0.66665 0.90257 1.00000
  O6 O 0.53082 0.16852 0.40053 1.00000
  O7 O 0.06407 0.06407 0.36604 1.00000
  O8 O 0.56581 0.56581 0.86784 1.00000
  O9 O 0.11592 0.11592 0.81518 1.00000
  O10 O 0.61803 0.61803 0.31259 1.00000
  O11 O 0.33324 0.96857 0.09896 1.00000
  O12 O 0.83247 0.46975 0.59902 1.00000
  O13 O 0.96857 0.33324 0.09896 1.00000
  O14 O 0.46975 0.83247 0.59902 1.00000
  O15 O 0.93476 0.93476 0.63386 1.00000
  O16 O 0.43744 0.43744 0.13218 1.00000
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