Navigation

HEAS Data Platform · Materials Science Database

PrPH5CO7

Alexandria ALEX

Alex-ID: agm005288361 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PrPH5CO7
Alex-ID
agm005288361
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.12
ų
Cell a
6.7669
Å
Cell b
7.1542
Å
Cell c
7.7368
Å
α angle
109.98
°
β angle
95.86
°
γ angle
88.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPH5CO7
Pr
2.00 · 6.7%
P
2.00 · 6.7%
H
10.00 · 33.3%
C
2.00 · 6.7%
O
14.00 · 46.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-2.0460
eV/atom
Corrected total energy
-202.0280
eV
Raw total energy
-192.1959
eV

Electronic Structure

Indirect band gap
3.7601
eV
Direct band gap
3.7740
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5E7_1_spg2

Decomposition

PrPO4 H2O C CO2

Computed at

2023-05-14 02:19:35.951701

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: agm005288361).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005288361
data_agm005288361
_cell_length_a     6.76694
_cell_length_b     7.15421
_cell_length_c     7.73683
_cell_angle_alpha  109.97596
_cell_angle_beta   95.85984
_cell_angle_gamma  88.97678
_cell_volume       350.12419
_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
  Pr1 Pr 0.13394 0.22403 0.93800 1.00000
  Pr2 Pr 0.86606 0.77597 0.06200 1.00000
  P1 P 0.67585 0.25726 0.01655 1.00000
  P2 P 0.32415 0.74274 0.98345 1.00000
  H1 H 0.56257 0.16988 0.44436 1.00000
  H2 H 0.43743 0.83012 0.55564 1.00000
  H3 H 0.70953 0.66791 0.62881 1.00000
  H4 H 0.29047 0.33209 0.37119 1.00000
  H5 H 0.82553 0.48320 0.66732 1.00000
  H6 H 0.62574 0.29709 0.19768 1.00000
  H7 H 0.17447 0.51680 0.33268 1.00000
  H8 H 0.46736 0.24336 0.63214 1.00000
  H9 H 0.37426 0.70291 0.80232 1.00000
  H10 H 0.53264 0.75664 0.36786 1.00000
  C1 C 0.06872 0.91193 0.50090 1.00000
  C2 C 0.93128 0.08807 0.49910 1.00000
  O1 O 0.81976 0.42554 0.02205 1.00000
  O2 O 0.81801 0.06596 0.35294 1.00000
  O3 O 0.18199 0.93404 0.64706 1.00000
  O4 O 0.44311 0.23052 0.50109 1.00000
  O5 O 0.79386 0.62532 0.72223 1.00000
  O6 O 0.20614 0.37468 0.27777 1.00000
  O7 O 0.19803 0.93418 0.03578 1.00000
  O8 O 0.48178 0.23949 0.89187 1.00000
  O9 O 0.80197 0.06582 0.96422 1.00000
  O10 O 0.94251 0.23955 0.64521 1.00000
  O11 O 0.51822 0.76051 0.10813 1.00000
  O12 O 0.18024 0.57446 0.97795 1.00000
  O13 O 0.55689 0.76948 0.49891 1.00000
  O14 O 0.05749 0.76045 0.35479 1.00000
Get direct link