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DyMoO4

Alexandria ALEX

Alex-ID: agm005756375 · Space group: I4_1/amd (#141)

Basic Information

Formula
DyMoO4
Alex-ID
agm005756375
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
177.38
ų
Cell a
6.1396
Å
Cell b
6.1397
Å
Cell c
6.1394
Å
α angle
72.65
°
β angle
72.65
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMoO4
Dy
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-2.8491
eV/atom
Corrected total energy
-104.7244
eV
Raw total energy
-92.0441
eV

Electronic Structure

Indirect band gap
1.1239
eV
Direct band gap
1.2504
eV
DOS at Fermi level
-0.0065
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

DyMoO4

Computed at

2023-08-05 03:00:17.336853

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: agm005756375).

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 agm005756375
data_agm005756375
_cell_length_a     6.13961
_cell_length_b     6.13966
_cell_length_c     6.13937
_cell_angle_alpha  72.64904
_cell_angle_beta   72.64904
_cell_angle_gamma  113.80263
_cell_volume       177.37668
_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 0.87499 0.62498 0.25002 1.00000
  Dy2 Dy 0.12501 0.37500 0.74998 1.00000
  Mo1 Mo 0.62499 0.87498 0.75001 1.00000
  Mo2 Mo 0.37501 0.12500 0.24999 1.00000
  O1 O 0.24828 0.68571 0.93738 1.00000
  O2 O 0.62306 0.68565 0.56262 1.00000
  O3 O 0.18567 0.12309 0.06261 1.00000
  O4 O 0.75172 0.31428 0.06261 1.00000
  O5 O 0.18566 0.74827 0.43739 1.00000
  O6 O 0.81434 0.87689 0.93738 1.00000
  O7 O 0.37694 0.31432 0.43739 1.00000
  O8 O 0.81433 0.25172 0.56262 1.00000
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