Nd2PO5

Alexandria ALEX

Alex-ID: agm006013286 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd2PO5

Alex-ID

agm006013286

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

458.80

Å³

Cell a

4.2816

Cell b

10.5501

Cell c

10.1570

α angle

90.23

β angle

89.96

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd2PO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.2751

eV/atom

Formation energy

-3.2404

eV/atom

Corrected total energy

-262.6760

Raw total energy

-248.6302

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0104

DOS at Fermi level

2.8792

Total magnetisation

1.1619

μB

Additional Information

Prototype ID

AB2C5_71_spg62

Decomposition

Nd3PO7 NdPO4 NdP

Computed at

2023-09-03 10:30:52

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: agm006013286).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006013286
data_agm006013286
_cell_length_a     4.28156
_cell_length_b     10.55014
_cell_length_c     10.15700
_cell_angle_alpha  90.23140
_cell_angle_beta   89.95540
_cell_angle_gamma  89.96118
_cell_volume       458.79837
_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 0.26655 0.64183 0.05197 1.00000
  Nd2 Nd 0.72926 0.37063 0.95061 1.00000
  Nd3 Nd 0.72663 0.86823 0.54939 1.00000
  Nd4 Nd 0.26843 0.13351 0.44886 1.00000
  Nd5 Nd 0.26580 0.05043 0.82636 1.00000
  Nd6 Nd 0.73477 0.94616 0.17317 1.00000
  Nd7 Nd 0.73903 0.44784 0.32018 1.00000
  Nd8 Nd 0.26068 0.55207 0.67922 1.00000
  P1 P 0.85247 0.77822 0.83660 1.00000
  P2 P 0.15112 0.22053 0.15779 1.00000
  P3 P 0.15359 0.71373 0.34863 1.00000
  P4 P 0.84672 0.28346 0.65681 1.00000
  O1 O 0.21019 0.76187 0.83218 1.00000
  O2 O 0.79325 0.23906 0.15828 1.00000
  O3 O 0.79409 0.72352 0.35046 1.00000
  O4 O 0.20586 0.27413 0.65478 1.00000
  O5 O 0.24556 0.58083 0.29336 1.00000
  O6 O 0.75408 0.41749 0.70969 1.00000
  O7 O 0.76350 0.91370 0.78881 1.00000
  O8 O 0.23474 0.08659 0.21042 1.00000
  O9 O 0.26125 0.73628 0.49324 1.00000
  O10 O 0.73813 0.25973 0.51260 1.00000
  O11 O 0.74578 0.75065 0.97962 1.00000
  O12 O 0.25995 0.24326 0.01358 1.00000
  O13 O 0.73734 0.68185 0.72828 1.00000
  O14 O 0.26469 0.31832 0.26526 1.00000
  O15 O 0.26172 0.81429 0.24469 1.00000
  O16 O 0.73964 0.18435 0.76290 1.00000
  O17 O 0.25373 0.97974 0.60291 1.00000
  O18 O 0.74429 0.02162 0.39570 1.00000
  O19 O 0.74553 0.52362 0.10563 1.00000
  O20 O 0.25163 0.48244 0.89801 1.00000

Get direct link