GdP5O14
Alexandria ALEXAlex-ID: agm005246044 · Space group: P2_1/c (#14)
Basic Information
Formula
GdP5O14
Alex-ID
agm005246044
Elements
3
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,052.71
ų
Cell a
9.0730
Å
Cell b
8.8688
Å
Cell c
13.0827
Å
α angle
89.80
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
GdP5O14
Gd
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8161
eV/atom
Corrected total energy
-667.4686
eV
Raw total energy
-628.1403
eV
Electronic Structure
Indirect band gap
3.2085
eV
Direct band gap
3.2090
eV
DOS at Fermi level
0.0000
Total magnetisation
27.8871
μB
Additional Information
Prototype ID
AB5C14_0_spg53
Decomposition
GdP5O14
Computed at
2023-05-02 04:19:00.252555
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: agm005246044).
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 agm005246044
data_agm005246044
_cell_length_a 9.07302
_cell_length_b 8.86877
_cell_length_c 13.08269
_cell_angle_alpha 89.80230
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1052.71318
_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
Gd1 Gd 0.68757 0.72140 0.99936 1.00000
Gd2 Gd 0.18757 0.27860 0.50064 1.00000
Gd3 Gd 0.31243 0.27860 0.00064 1.00000
Gd4 Gd 0.81243 0.72140 0.49936 1.00000
P1 P 0.00227 0.50351 0.29931 1.00000
P2 P 0.75484 0.31706 0.50009 1.00000
P3 P 0.50154 0.99698 0.17247 1.00000
P4 P 0.04896 0.76635 0.16448 1.00000
P5 P 0.00154 0.00302 0.32753 1.00000
P6 P 0.24516 0.68294 0.49991 1.00000
P7 P 0.25484 0.68294 0.99991 1.00000
P8 P 0.95104 0.23365 0.83552 1.00000
P9 P 0.50227 0.49649 0.20069 1.00000
P10 P 0.54634 0.24143 0.66471 1.00000
P11 P 0.49846 0.00302 0.82753 1.00000
P12 P 0.45366 0.75857 0.33529 1.00000
P13 P 0.54896 0.23365 0.33552 1.00000
P14 P 0.95366 0.24143 0.16471 1.00000
P15 P 0.49773 0.50351 0.79931 1.00000
P16 P 0.74516 0.31706 0.00009 1.00000
P17 P 0.04634 0.75857 0.83529 1.00000
P18 P 0.99846 0.99698 0.67247 1.00000
P19 P 0.45104 0.76635 0.66448 1.00000
P20 P 0.99773 0.49649 0.70069 1.00000
O1 O 0.58062 0.12205 0.75112 1.00000
O2 O 0.11669 0.08216 0.61847 1.00000
O3 O 0.81064 0.47125 0.99783 1.00000
O4 O 0.31368 0.78658 0.59215 1.00000
O5 O 0.91785 0.10297 0.75728 1.00000
O6 O 0.90323 0.76867 0.11439 1.00000
O7 O 0.59684 0.77337 0.38801 1.00000
O8 O 0.41785 0.89703 0.74272 1.00000
O9 O 0.08011 0.60100 0.78459 1.00000
O10 O 0.68749 0.21942 0.59622 1.00000
O11 O 0.58398 0.28811 0.00027 1.00000
O12 O 0.38405 0.41151 0.14727 1.00000
O13 O 0.38331 0.08216 0.11847 1.00000
O14 O 0.37913 0.08092 0.88508 1.00000
O15 O 0.09677 0.23133 0.88561 1.00000
O16 O 0.91989 0.39900 0.21541 1.00000
O17 O 0.12087 0.08092 0.38508 1.00000
O18 O 0.31064 0.52875 0.50217 1.00000
O19 O 0.88415 0.58735 0.64642 1.00000
O20 O 0.11595 0.41151 0.64727 1.00000
O21 O 0.41989 0.60100 0.28459 1.00000
O22 O 0.11585 0.41265 0.35358 1.00000
O23 O 0.40323 0.23133 0.38561 1.00000
O24 O 0.58215 0.10297 0.25728 1.00000
O25 O 0.40824 0.61704 0.72412 1.00000
O26 O 0.41602 0.71189 0.99973 1.00000
O27 O 0.09684 0.22663 0.11199 1.00000
O28 O 0.08062 0.87795 0.74888 1.00000
O29 O 0.68936 0.47125 0.49783 1.00000
O30 O 0.81251 0.21942 0.09622 1.00000
O31 O 0.90316 0.77337 0.88801 1.00000
O32 O 0.18749 0.78058 0.90378 1.00000
O33 O 0.59677 0.76867 0.61439 1.00000
O34 O 0.81368 0.21342 0.90785 1.00000
O35 O 0.18936 0.52875 0.00217 1.00000
O36 O 0.31251 0.78058 0.40378 1.00000
O37 O 0.58011 0.39900 0.71541 1.00000
O38 O 0.91938 0.12205 0.25112 1.00000
O39 O 0.61669 0.91784 0.88153 1.00000
O40 O 0.61595 0.58849 0.85273 1.00000
O41 O 0.68632 0.21342 0.40785 1.00000
O42 O 0.18632 0.78658 0.09215 1.00000
O43 O 0.61585 0.58735 0.14642 1.00000
O44 O 0.88331 0.91784 0.38153 1.00000
O45 O 0.59176 0.38296 0.27588 1.00000
O46 O 0.87913 0.91908 0.61492 1.00000
O47 O 0.38415 0.41265 0.85358 1.00000
O48 O 0.09176 0.61704 0.22412 1.00000
O49 O 0.88405 0.58849 0.35273 1.00000
O50 O 0.40316 0.22663 0.61199 1.00000
O51 O 0.08398 0.71189 0.49973 1.00000
O52 O 0.90824 0.38296 0.77588 1.00000
O53 O 0.91602 0.28811 0.50027 1.00000
O54 O 0.41938 0.87795 0.24888 1.00000
O55 O 0.62087 0.91908 0.11492 1.00000
O56 O 0.08215 0.89703 0.24272 1.00000
