LaNd3(PO4)4

Alexandria ALEX

Alex-ID: agm020772408 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

LaNd3(PO4)4

Alex-ID

agm020772408

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

325.12

Å³

Cell a

5.9799

Cell b

5.9799

Cell c

9.5473

α angle

83.65

β angle

96.35

γ angle

105.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LaNd3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0080

eV/atom

Formation energy

-3.4571

eV/atom

Corrected total energy

-203.1864

Raw total energy

-191.9498

Electronic Structure

Indirect band gap

5.0903

Direct band gap

5.0903

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

NdPO4 LaPO4

Computed at

2025-04-01 02:53:40

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: agm020772408).

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 agm020772408
data_agm020772408
_cell_length_a     5.97988
_cell_length_b     5.97988
_cell_length_c     9.54727
_cell_angle_alpha  83.64884
_cell_angle_beta   96.35116
_cell_angle_gamma  105.92893
_cell_volume       325.12377
_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
  La1 La 0.31251 0.68749 0.06265 1.00000
  Nd1 Nd 0.81246 0.18754 0.56232 1.00000
  Nd2 Nd 0.68727 0.31273 0.93669 1.00000
  Nd3 Nd 0.18770 0.81230 0.43831 1.00000
  P1 P 0.93655 0.06345 0.18925 1.00000
  P2 P 0.43843 0.56157 0.68577 1.00000
  P3 P 0.06061 0.93939 0.81100 1.00000
  P4 P 0.56438 0.43562 0.31398 1.00000
  O1 O 0.09829 0.90171 0.18135 1.00000
  O2 O 0.60032 0.39968 0.67788 1.00000
  O3 O 0.30757 0.03451 0.88708 1.00000
  O4 O 0.81157 0.52951 0.39048 1.00000
  O5 O 0.96549 0.69243 0.88708 1.00000
  O6 O 0.47049 0.18843 0.39048 1.00000
  O7 O 0.92864 0.07136 0.35098 1.00000
  O8 O 0.43057 0.56943 0.84765 1.00000
  O9 O 0.89871 0.10129 0.81964 1.00000
  O10 O 0.40290 0.59710 0.32353 1.00000
  O11 O 0.69072 0.97068 0.11151 1.00000
  O12 O 0.19091 0.46883 0.60960 1.00000
  O13 O 0.02932 0.30928 0.11151 1.00000
  O14 O 0.53117 0.80909 0.60960 1.00000
  O15 O 0.06944 0.93056 0.64927 1.00000
  O16 O 0.57373 0.42627 0.15234 1.00000

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