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ErMoO4

Alexandria ALEX

Alex-ID: agm005756359 · Space group: Cmcm (#63)

Basic Information

Formula
ErMoO4
Alex-ID
agm005756359
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.32
ų
Cell a
4.0892
Å
Cell b
6.2723
Å
Cell c
7.2350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMoO4
Er
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-2.8663
eV/atom
Corrected total energy
-104.8493
eV
Raw total energy
-92.1690
eV

Electronic Structure

Indirect band gap
1.0071
eV
Direct band gap
1.3818
eV
DOS at Fermi level
-0.0092
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_1132_spg11

Decomposition

Er2(MoO4)3 Er6MoO12 MoO2

Computed at

2023-07-30 22:44:29.689366

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: agm005756359).

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 agm005756359
data_agm005756359
_cell_length_a     4.08917
_cell_length_b     6.27228
_cell_length_c     7.23495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.12536
_cell_volume       175.32232
_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
  Er1 Er 0.56379 0.62828 0.25000 1.00000
  Er2 Er 0.43621 0.37172 0.75000 1.00000
  Mo1 Mo 0.29090 0.07916 0.25000 1.00000
  Mo2 Mo 0.70910 0.92084 0.75000 1.00000
  O1 O 0.12602 0.75227 0.25000 1.00000
  O2 O 0.87398 0.24773 0.75000 1.00000
  O3 O 0.76399 0.02676 0.25000 1.00000
  O4 O 0.23601 0.97324 0.75000 1.00000
  O5 O 0.59926 0.70072 0.93354 1.00000
  O6 O 0.40074 0.29928 0.43354 1.00000
  O7 O 0.59926 0.70072 0.56646 1.00000
  O8 O 0.40074 0.29928 0.06646 1.00000
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