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NdPH5CO7

Alexandria ALEX

Alex-ID: agm005258753 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NdPH5CO7
Alex-ID
agm005258753
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.85
ų
Cell a
6.7232
Å
Cell b
7.1099
Å
Cell c
7.7287
Å
α angle
110.18
°
β angle
95.88
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPH5CO7
Nd
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
0.1106
eV/atom
Formation energy
-2.0498
eV/atom
Corrected total energy
-202.1182
eV
Raw total energy
-192.2861
eV

Electronic Structure

Indirect band gap
3.7613
eV
Direct band gap
3.7758
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD5E7_1_spg2

Decomposition

NdPO4 H2O C CO2

Computed at

2023-05-14 02:26:20.460941

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: agm005258753).

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 agm005258753
data_agm005258753
_cell_length_a     6.72323
_cell_length_b     7.10994
_cell_length_c     7.72868
_cell_angle_alpha  110.18262
_cell_angle_beta   95.87598
_cell_angle_gamma  89.17685
_cell_volume       344.85112
_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 0.86772 0.77644 0.06241 1.00000
  Nd2 Nd 0.13228 0.22356 0.93759 1.00000
  P1 P 0.32508 0.74310 0.98291 1.00000
  P2 P 0.67492 0.25690 0.01709 1.00000
  H1 H 0.43986 0.83241 0.55756 1.00000
  H2 H 0.71144 0.66925 0.63148 1.00000
  H3 H 0.53496 0.75764 0.36920 1.00000
  H4 H 0.56014 0.16759 0.44244 1.00000
  H5 H 0.28856 0.33075 0.36852 1.00000
  H6 H 0.82702 0.48302 0.66994 1.00000
  H7 H 0.62497 0.29728 0.19861 1.00000
  H8 H 0.17298 0.51698 0.33006 1.00000
  H9 H 0.46504 0.24236 0.63080 1.00000
  H10 H 0.37503 0.70272 0.80139 1.00000
  C1 C 0.06825 0.91127 0.50086 1.00000
  C2 C 0.93175 0.08873 0.49914 1.00000
  O1 O 0.82005 0.42646 0.02256 1.00000
  O2 O 0.81989 0.06755 0.35174 1.00000
  O3 O 0.52058 0.76190 0.10792 1.00000
  O4 O 0.56034 0.77247 0.50082 1.00000
  O5 O 0.47942 0.23810 0.89208 1.00000
  O6 O 0.20555 0.37399 0.27454 1.00000
  O7 O 0.94235 0.24053 0.64672 1.00000
  O8 O 0.17995 0.57354 0.97744 1.00000
  O9 O 0.19804 0.93547 0.03580 1.00000
  O10 O 0.18011 0.93245 0.64826 1.00000
  O11 O 0.80196 0.06453 0.96420 1.00000
  O12 O 0.05765 0.75947 0.35328 1.00000
  O13 O 0.79445 0.62601 0.72546 1.00000
  O14 O 0.43966 0.22753 0.49917 1.00000
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