La(P4O9)2
Alexandria ALEXAlex-ID: agm008306403 · Space group: C2/c (#15)
Basic Information
Formula
La(P4O9)2
Alex-ID
agm008306403
Elements
3
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
818.43
ų
Cell a
9.3267
Å
Cell b
9.3267
Å
Cell c
17.7871
Å
α angle
78.62
°
β angle
78.62
°
γ angle
32.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La(P4O9)2
La
2.00 · 3.7%
P
16.00 · 29.6%
O
36.00 · 66.7%
Energy & Stability
Energy above hull
0.1026
eV/atom
Formation energy
-2.5087
eV/atom
Corrected total energy
-410.3785
eV
Raw total energy
-385.0960
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
12.8552
Total magnetisation
2.1571
μB
Additional Information
Prototype ID
AB8C18_0_spg15
Decomposition
LaP5O14 P2O5 P
Computed at
2024-07-25 20:01:00.014069
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: agm008306403).
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 agm008306403
data_agm008306403
_cell_length_a 9.32673
_cell_length_b 9.32673
_cell_length_c 17.78713
_cell_angle_alpha 78.61632
_cell_angle_beta 78.61632
_cell_angle_gamma 32.71842
_cell_volume 818.42723
_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 0.30097 0.69903 0.25000 1.00000
La2 La 0.69903 0.30097 0.75000 1.00000
P1 P 0.96937 0.26621 0.50158 1.00000
P2 P 0.73379 0.03063 0.99842 1.00000
P3 P 0.03063 0.73379 0.49842 1.00000
P4 P 0.26621 0.96937 0.00158 1.00000
P5 P 0.32100 0.05242 0.35194 1.00000
P6 P 0.94758 0.67900 0.14806 1.00000
P7 P 0.67900 0.94758 0.64806 1.00000
P8 P 0.05242 0.32100 0.85194 1.00000
P9 P 0.65208 0.03568 0.27629 1.00000
P10 P 0.96432 0.34792 0.22371 1.00000
P11 P 0.34792 0.96432 0.72371 1.00000
P12 P 0.03568 0.65208 0.77629 1.00000
P13 P 0.79174 0.20538 0.40589 1.00000
P14 P 0.79462 0.20826 0.09411 1.00000
P15 P 0.20826 0.79462 0.59411 1.00000
P16 P 0.20538 0.79174 0.90589 1.00000
O1 O 0.51788 0.02754 0.34681 1.00000
O2 O 0.97246 0.48212 0.15319 1.00000
O3 O 0.48212 0.97246 0.65319 1.00000
O4 O 0.02754 0.51788 0.84681 1.00000
O5 O 0.70540 0.88683 0.21285 1.00000
O6 O 0.11317 0.29460 0.28715 1.00000
O7 O 0.29460 0.11317 0.78715 1.00000
O8 O 0.88683 0.70540 0.71285 1.00000
O9 O 0.80715 0.04970 0.47405 1.00000
O10 O 0.95030 0.19285 0.02595 1.00000
O11 O 0.19285 0.95030 0.52595 1.00000
O12 O 0.04970 0.80715 0.97405 1.00000
O13 O 0.44749 0.31779 0.24668 1.00000
O14 O 0.68221 0.55251 0.25332 1.00000
O15 O 0.55251 0.68221 0.75332 1.00000
O16 O 0.31779 0.44749 0.74668 1.00000
O17 O 0.53459 0.41253 0.36912 1.00000
O18 O 0.58747 0.46541 0.13088 1.00000
O19 O 0.46541 0.58747 0.63088 1.00000
O20 O 0.41253 0.53459 0.86912 1.00000
O21 O 0.76110 0.35938 0.45595 1.00000
O22 O 0.64062 0.23890 0.04405 1.00000
O23 O 0.23890 0.64062 0.54405 1.00000
O24 O 0.35938 0.76110 0.95595 1.00000
O25 O 0.15189 0.21405 0.43119 1.00000
O26 O 0.78595 0.84811 0.06881 1.00000
O27 O 0.84811 0.78595 0.56881 1.00000
O28 O 0.21405 0.15189 0.93119 1.00000
O29 O 0.90901 0.86587 0.30273 1.00000
O30 O 0.13413 0.09099 0.19727 1.00000
O31 O 0.09099 0.13413 0.69727 1.00000
O32 O 0.86587 0.90901 0.80273 1.00000
O33 O 0.04997 0.01283 0.35765 1.00000
O34 O 0.98717 0.95003 0.14235 1.00000
O35 O 0.95003 0.98717 0.64235 1.00000
O36 O 0.01283 0.04997 0.85765 1.00000
