Ba10CeNd4(MoO6)5

Alexandria ALEX

Alex-ID: agm011089613 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba10CeNd4(MoO6)5

Alex-ID

agm011089613

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

807.11

Å³

Cell a

6.0912

Cell b

6.1441

Cell c

25.1043

α angle

83.80

β angle

83.22

γ angle

60.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba10CeNd4(MoO6)5

10.00 · 20.0%

1.00 · 2.0%

4.00 · 8.0%

5.00 · 10.0%

30.00 · 60.0%

Energy & Stability

Energy above hull

0.0077

eV/atom

Formation energy

-3.0400

eV/atom

Corrected total energy

-399.1506

Raw total energy

-360.4269

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1208

DOS at Fermi level

3.6355

Total magnetisation

6.0153

μB

Additional Information

Prototype ID

AB4C5D10E30_4_spg2

Decomposition

Ba2NdMoO6 Ba2CeMoO6

Computed at

2025-03-07 17:22:26.026083

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: agm011089613).

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 agm011089613
data_agm011089613
_cell_length_a     6.09117
_cell_length_b     6.14406
_cell_length_c     25.10427
_cell_angle_alpha  83.79755
_cell_angle_beta   83.21807
_cell_angle_gamma  60.05815
_cell_volume       807.10665
_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
  Ba1 Ba 0.24445 0.75802 0.24988 1.00000
  Ba2 Ba 0.06005 0.54707 0.85005 1.00000
  Ba3 Ba 0.85739 0.35305 0.44956 1.00000
  Ba4 Ba 0.65195 0.14805 0.05005 1.00000
  Ba5 Ba 0.45021 0.94925 0.65086 1.00000
  Ba6 Ba 0.93995 0.45293 0.14995 1.00000
  Ba7 Ba 0.75555 0.24198 0.75012 1.00000
  Ba8 Ba 0.54979 0.05075 0.34914 1.00000
  Ba9 Ba 0.34805 0.85195 0.94995 1.00000
  Ba10 Ba 0.14261 0.64695 0.55044 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.59829 0.10148 0.19920 1.00000
  Nd2 Nd 0.19679 0.70431 0.40053 1.00000
  Nd3 Nd 0.80321 0.29569 0.59947 1.00000
  Nd4 Nd 0.40171 0.89852 0.80080 1.00000
  Mo1 Mo 0.29727 0.79973 0.09952 1.00000
  Mo2 Mo 0.10281 0.59646 0.70025 1.00000
  Mo3 Mo 0.89719 0.40354 0.29975 1.00000
  Mo4 Mo 0.70273 0.20027 0.90048 1.00000
  Mo5 Mo 0.50000 0.00000 0.50000 1.00000
  O1 O 0.71569 0.73853 0.25528 1.00000
  O2 O 0.54690 0.52884 0.85633 1.00000
  O3 O 0.33980 0.33784 0.45625 1.00000
  O4 O 0.13790 0.14059 0.05218 1.00000
  O5 O 0.92220 0.93127 0.65597 1.00000
  O6 O 0.45310 0.47116 0.14367 1.00000
  O7 O 0.28431 0.26147 0.74472 1.00000
  O8 O 0.07780 0.06873 0.34403 1.00000
  O9 O 0.86210 0.85941 0.94782 1.00000
  O10 O 0.66020 0.66216 0.54375 1.00000
  O11 O 0.98745 0.57515 0.35227 1.00000
  O12 O 0.57224 0.15727 0.55404 1.00000
  O13 O 0.19155 0.76725 0.75284 1.00000
  O14 O 0.79376 0.35665 0.95468 1.00000
  O15 O 0.37889 0.96849 0.15026 1.00000
  O16 O 0.80845 0.23275 0.24716 1.00000
  O17 O 0.42776 0.84273 0.44596 1.00000
  O18 O 0.01255 0.42485 0.64773 1.00000
  O19 O 0.62111 0.03151 0.84974 1.00000
  O20 O 0.20624 0.64335 0.04532 1.00000
  O21 O 0.57726 0.49093 0.34220 1.00000
  O22 O 0.15476 0.09319 0.54052 1.00000
  O23 O 0.78323 0.68184 0.74278 1.00000
  O24 O 0.34711 0.31187 0.94417 1.00000
  O25 O 0.95081 0.90377 0.14121 1.00000
  O26 O 0.65289 0.68813 0.05583 1.00000
  O27 O 0.21677 0.31816 0.25722 1.00000
  O28 O 0.84524 0.90681 0.45948 1.00000
  O29 O 0.42274 0.50907 0.65780 1.00000
  O30 O 0.04919 0.09623 0.85879 1.00000

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