NdSm3(PO4)4

Alexandria ALEX

Alex-ID: agm020764098 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

NdSm3(PO4)4

Alex-ID

agm020764098

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

313.76

Å³

Cell a

5.9097

Cell b

5.9097

Cell c

9.4339

α angle

83.63

β angle

96.37

γ angle

105.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdSm3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0012

eV/atom

Formation energy

-3.4650

eV/atom

Corrected total energy

-203.0741

Raw total energy

-191.8374

Electronic Structure

Indirect band gap

5.7176

Direct band gap

5.7280

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

SmPO4 NdPO4

Computed at

2025-01-15 08:18:40

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: agm020764098).

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 agm020764098
data_agm020764098
_cell_length_a     5.90966
_cell_length_b     5.90966
_cell_length_c     9.43387
_cell_angle_alpha  83.62532
_cell_angle_beta   96.37468
_cell_angle_gamma  105.91744
_cell_volume       313.75661
_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
  Nd1 Nd 0.31251 0.68749 0.06259 1.00000
  Sm1 Sm 0.81243 0.18757 0.56236 1.00000
  Sm2 Sm 0.68739 0.31261 0.93688 1.00000
  Sm3 Sm 0.18755 0.81245 0.43813 1.00000
  P1 P 0.93686 0.06314 0.18858 1.00000
  P2 P 0.43809 0.56191 0.68638 1.00000
  P3 P 0.06121 0.93879 0.81143 1.00000
  P4 P 0.56373 0.43627 0.31358 1.00000
  O1 O 0.10058 0.89942 0.18129 1.00000
  O2 O 0.60185 0.39815 0.67865 1.00000
  O3 O 0.31090 0.03381 0.88881 1.00000
  O4 O 0.81346 0.53032 0.39138 1.00000
  O5 O 0.96619 0.68910 0.88881 1.00000
  O6 O 0.46968 0.18654 0.39138 1.00000
  O7 O 0.92911 0.07089 0.35224 1.00000
  O8 O 0.43079 0.56921 0.85020 1.00000
  O9 O 0.89742 0.10258 0.81953 1.00000
  O10 O 0.40022 0.59978 0.32241 1.00000
  O11 O 0.68822 0.96997 0.10984 1.00000
  O12 O 0.18802 0.46874 0.60892 1.00000
  O13 O 0.03003 0.31178 0.10984 1.00000
  O14 O 0.53126 0.81198 0.60892 1.00000
  O15 O 0.06935 0.93065 0.64773 1.00000
  O16 O 0.57250 0.42750 0.14998 1.00000

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