PmNd(MoO4)2

Alexandria ALEX

Alex-ID: agm004897293 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula

PmNd(MoO4)2

Alex-ID

agm004897293

Elements

Sites

Space group

I-4 (#82)

Crystal system

tetragonal

Volume

166.21

Å³

Cell a

5.3693

Cell b

5.3693

Cell c

6.9031

α angle

112.89

β angle

112.89

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PmNd(MoO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

Energy & Stability

Energy above hull

0.0203

eV/atom

Formation energy

-2.8878

eV/atom

Corrected total energy

-105.5044

Raw total energy

-92.8240

Electronic Structure

Indirect band gap

1.3264

Direct band gap

1.4450

DOS at Fermi level

-0.0001

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

PmMoO4 Nd2MoO6 Nd2(MoO4)3 Nd2Mo2O7

Computed at

2023-01-05 18:37:35.762446

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: agm004897293).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm004897293
data_agm004897293
_cell_length_a     5.36935
_cell_length_b     5.36935
_cell_length_c     6.90308
_cell_angle_alpha  112.88666
_cell_angle_beta   112.88666
_cell_angle_gamma  90.00000
_cell_volume       166.21036
_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 0.00000 1.00000
  Nd1 Nd 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  O1 O 0.74664 0.83650 0.16255 1.00000
  O2 O 0.41591 0.32605 0.16255 1.00000
  O3 O 0.58808 0.66962 0.66417 1.00000
  O4 O 0.07609 0.99455 0.66417 1.00000
  O5 O 0.00545 0.41192 0.33583 1.00000
  O6 O 0.33038 0.92391 0.33583 1.00000
  O7 O 0.16350 0.58409 0.83745 1.00000
  O8 O 0.67395 0.25336 0.83745 1.00000

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