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PrTm(MoO4)2

Alexandria ALEX

Alex-ID: agm004897301 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
PrTm(MoO4)2
Alex-ID
agm004897301
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
158.30
ų
Cell a
5.3043
Å
Cell b
5.3043
Å
Cell c
6.7619
Å
α angle
113.09
°
β angle
113.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm(MoO4)2
Pr
1.00 · 8.3%
Tm
1.00 · 8.3%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-2.8593
eV/atom
Corrected total energy
-104.8947
eV
Raw total energy
-92.2144
eV

Electronic Structure

Indirect band gap
0.8291
eV
Direct band gap
0.8291
eV
DOS at Fermi level
-0.0607
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Tm6MoO12 Pr2MoO6 Tm2(MoO4)3 MoO2

Computed at

2023-01-05 18:50:47.142829

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: agm004897301).

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 agm004897301
data_agm004897301
_cell_length_a     5.30429
_cell_length_b     5.30429
_cell_length_c     6.76190
_cell_angle_alpha  113.09264
_cell_angle_beta   113.09264
_cell_angle_gamma  90.00000
_cell_volume       158.29936
_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
  Pr1 Pr 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  O1 O 0.77883 0.85039 0.17505 1.00000
  O2 O 0.39623 0.32466 0.17505 1.00000
  O3 O 0.57183 0.67073 0.67680 1.00000
  O4 O 0.10497 0.00607 0.67680 1.00000
  O5 O 0.99393 0.42817 0.32320 1.00000
  O6 O 0.32927 0.89503 0.32320 1.00000
  O7 O 0.14961 0.60377 0.82495 1.00000
  O8 O 0.67534 0.22117 0.82495 1.00000
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