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CsNdFeMoO6

Alexandria ALEX

Alex-ID: agm011216699 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CsNdFeMoO6
Alex-ID
agm011216699
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
313.89
ų
Cell a
5.6137
Å
Cell b
5.5119
Å
Cell c
10.1627
Å
α angle
86.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNdFeMoO6
Cs
2.00 · 10.0%
Nd
2.00 · 10.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-2.4852
eV/atom
Corrected total energy
-159.0477
eV
Raw total energy
-138.0922
eV

Electronic Structure

Indirect band gap
1.8378
eV
Direct band gap
1.8980
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0004
μB

Additional Information

Prototype ID

ABCDE6_11_spg129

Decomposition

Cs3Nd(MoO4)3 NdFeO3 Fe3O4 Cs2MoO4 Nd2Mo2O7

Computed at

2024-04-10 03:33:59.917404

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: agm011216699).

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 agm011216699
data_agm011216699
_cell_length_a     5.61374
_cell_length_b     5.51188
_cell_length_c     10.16271
_cell_angle_alpha  86.56879
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.89362
_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
  Cs1 Cs 0.21999 0.23725 0.98288 1.00000
  Cs2 Cs 0.71999 0.76275 0.01712 1.00000
  Nd1 Nd 0.18982 0.26777 0.50053 1.00000
  Nd2 Nd 0.68982 0.73223 0.49947 1.00000
  Fe1 Fe 0.22224 0.74242 0.68715 1.00000
  Fe2 Fe 0.72224 0.25758 0.31285 1.00000
  Mo1 Mo 0.23048 0.78295 0.28185 1.00000
  Mo2 Mo 0.73048 0.21705 0.71815 1.00000
  O1 O 0.97260 0.55736 0.34960 1.00000
  O2 O 0.47260 0.44264 0.65040 1.00000
  O3 O 0.95198 0.51046 0.65496 1.00000
  O4 O 0.45198 0.48954 0.34504 1.00000
  O5 O 0.52808 0.94552 0.72841 1.00000
  O6 O 0.02808 0.05448 0.27159 1.00000
  O7 O 0.51725 0.96161 0.26710 1.00000
  O8 O 0.01725 0.03839 0.73290 1.00000
  O9 O 0.26814 0.84995 0.48866 1.00000
  O10 O 0.76814 0.15005 0.51134 1.00000
  O11 O 0.21602 0.70333 0.11192 1.00000
  O12 O 0.71602 0.29667 0.88808 1.00000
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