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Ac2PmMoO6

Alexandria ALEX

Alex-ID: agm004968871 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2PmMoO6
Alex-ID
agm004968871
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
319.60
ų
Cell a
6.0001
Å
Cell b
6.1959
Å
Cell c
8.5973
Å
α angle
90.00
°
β angle
90.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmMoO6
Ac
4.00 · 20.0%
Pm
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-3.3400
eV/atom
Corrected total energy
-173.8949
eV
Raw total energy
-158.4054
eV

Electronic Structure

Indirect band gap
2.8502
eV
Direct band gap
2.9796
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

AcMoO3 Ac2O3 Pm2O3

Computed at

2022-07-30 18:51:29.162256

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: agm004968871).

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 agm004968871
data_agm004968871
_cell_length_a     6.00005
_cell_length_b     6.19592
_cell_length_c     8.59734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.55135
_cell_angle_gamma  90.00000
_cell_volume       319.59819
_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
  Ac1 Ac 0.01501 0.94930 0.24971 1.00000
  Ac2 Ac 0.51501 0.55070 0.74971 1.00000
  Ac3 Ac 0.98499 0.05070 0.75029 1.00000
  Ac4 Ac 0.48499 0.44930 0.25029 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.29159 0.69378 0.06001 1.00000
  O2 O 0.79159 0.80622 0.56001 1.00000
  O3 O 0.70841 0.30622 0.93999 1.00000
  O4 O 0.20841 0.19378 0.43999 1.00000
  O5 O 0.31125 0.70807 0.43892 1.00000
  O6 O 0.81125 0.79193 0.93892 1.00000
  O7 O 0.68875 0.29193 0.56108 1.00000
  O8 O 0.18875 0.20807 0.06108 1.00000
  O9 O 0.88590 0.54815 0.24018 1.00000
  O10 O 0.38590 0.95185 0.74018 1.00000
  O11 O 0.11410 0.45185 0.75982 1.00000
  O12 O 0.61410 0.04815 0.25982 1.00000
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