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HEAS Data Platform · Materials Science Database

PmAgMoO5

Alexandria ALEX

Alex-ID: agm005065249 · Space group: C2/c (#15)

Basic Information

Formula
PmAgMoO5
Alex-ID
agm005065249
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.98
ų
Cell a
6.4095
Å
Cell b
6.4095
Å
Cell c
8.7073
Å
α angle
109.83
°
β angle
109.83
°
γ angle
92.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAgMoO5
Pm
2.00 · 12.5%
Ag
2.00 · 12.5%
Mo
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-2.2785
eV/atom
Corrected total energy
-122.9042
eV
Raw total energy
-108.8193
eV

Electronic Structure

Indirect band gap
1.8701
eV
Direct band gap
1.8868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Ag2O Pm6MoO12 Pm2(MoO4)3

Computed at

2022-07-13 03:02:45.298912

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: agm005065249).

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 agm005065249
data_agm005065249
_cell_length_a     6.40950
_cell_length_b     6.40950
_cell_length_c     8.70727
_cell_angle_alpha  109.82607
_cell_angle_beta   109.82607
_cell_angle_gamma  92.00888
_cell_volume       311.97524
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.29970 0.70030 0.25000 1.00000
  Ag2 Ag 0.70030 0.29970 0.75000 1.00000
  Mo1 Mo 0.63499 0.36501 0.25000 1.00000
  Mo2 Mo 0.36501 0.63499 0.75000 1.00000
  O1 O 0.07047 0.92953 0.25000 1.00000
  O2 O 0.92953 0.07047 0.75000 1.00000
  O3 O 0.75307 0.25503 0.08592 1.00000
  O4 O 0.24693 0.74497 0.91408 1.00000
  O5 O 0.74497 0.24693 0.41408 1.00000
  O6 O 0.25503 0.75307 0.58592 1.00000
  O7 O 0.70998 0.66883 0.34852 1.00000
  O8 O 0.29002 0.33117 0.65148 1.00000
  O9 O 0.33117 0.29002 0.15148 1.00000
  O10 O 0.66883 0.70998 0.84852 1.00000
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