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Yb3O4

Alexandria ALEX

Alex-ID: agm005264770 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Yb3O4
Alex-ID
agm005264770
Elements
2
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
384.87
ų
Cell a
3.3325
Å
Cell b
9.8172
Å
Cell c
11.7638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3O4
Yb
12.00 · 42.9%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-3.3138
eV/atom
Corrected total energy
-190.4295
eV
Raw total energy
-179.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
89.1567
Total magnetisation
-8.3276
μB

Additional Information

Prototype ID

A3B4_86_spg62

Decomposition

Yb3O4

Computed at

2023-05-12 08:07:56.943596

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: agm005264770).

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 agm005264770
data_agm005264770
_cell_length_a     3.33253
_cell_length_b     9.81724
_cell_length_c     11.76382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.86816
_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
  Yb1 Yb 0.25000 0.25616 0.85156 1.00000
  Yb2 Yb 0.25000 0.75616 0.64844 1.00000
  Yb3 Yb 0.75000 0.74384 0.14844 1.00000
  Yb4 Yb 0.75000 0.24384 0.35156 1.00000
  Yb5 Yb 0.25000 0.91673 0.88755 1.00000
  Yb6 Yb 0.25000 0.41673 0.61245 1.00000
  Yb7 Yb 0.75000 0.08327 0.11245 1.00000
  Yb8 Yb 0.75000 0.58327 0.38755 1.00000
  Yb9 Yb 0.25000 0.92532 0.38893 1.00000
  Yb10 Yb 0.25000 0.42532 0.11107 1.00000
  Yb11 Yb 0.75000 0.07468 0.61107 1.00000
  Yb12 Yb 0.75000 0.57468 0.88893 1.00000
  O1 O 0.25000 0.72253 0.30286 1.00000
  O2 O 0.25000 0.22253 0.19714 1.00000
  O3 O 0.75000 0.27747 0.69714 1.00000
  O4 O 0.75000 0.77747 0.80286 1.00000
  O5 O 0.25000 0.64176 0.02174 1.00000
  O6 O 0.25000 0.14176 0.47826 1.00000
  O7 O 0.75000 0.35824 0.97826 1.00000
  O8 O 0.75000 0.85824 0.52174 1.00000
  O9 O 0.25000 0.48882 0.79274 1.00000
  O10 O 0.25000 0.98882 0.70726 1.00000
  O11 O 0.75000 0.51118 0.20726 1.00000
  O12 O 0.75000 0.01118 0.29274 1.00000
  O13 O 0.25000 0.91839 0.08599 1.00000
  O14 O 0.25000 0.41839 0.41401 1.00000
  O15 O 0.75000 0.08161 0.91401 1.00000
  O16 O 0.75000 0.58161 0.58599 1.00000
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