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Na5PrH4(C2O7)2

Alexandria ALEX

Alex-ID: agm006310554 · Space group: P-42_1c (#114)

Alexandria Database API

Basic Information

Formula
Na5PrH4(C2O7)2
Alex-ID
agm006310554
Elements
5
Sites
56
Space group
P-42_1c (#114)
Crystal system
tetragonal
Volume
717.28
ų
Cell a
7.9057
Å
Cell b
7.9057
Å
Cell c
11.4763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5PrH4(C2O7)2
Na
10.00 · 17.9%
Pr
2.00 · 3.6%
H
8.00 · 14.3%
C
8.00 · 14.3%
O
28.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-2.0955
eV/atom
Corrected total energy
-378.6449
eV
Raw total energy
-358.9808
eV

Electronic Structure

Indirect band gap
4.4793
eV
Direct band gap
4.4919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D5E14_0_spg114

Decomposition

Na3PrH6(CO4)3 Na2CO3 Na3Pr(CO3)3

Computed at

2024-11-10 00:25:30.558644

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: agm006310554).

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 agm006310554
data_agm006310554
_cell_length_a     7.90574
_cell_length_b     7.90574
_cell_length_c     11.47631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       717.27746
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.81853 0.32918 0.20837 1.00000
  Na4 Na 0.31853 0.17082 0.29163 1.00000
  Na5 Na 0.18147 0.67082 0.20837 1.00000
  Na6 Na 0.68147 0.82918 0.29163 1.00000
  Na7 Na 0.32918 0.18147 0.79163 1.00000
  Na8 Na 0.17082 0.68147 0.70837 1.00000
  Na9 Na 0.67082 0.81853 0.79163 1.00000
  Na10 Na 0.82918 0.31853 0.70837 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.07478 0.43306 0.38384 1.00000
  H2 H 0.57478 0.06694 0.11616 1.00000
  H3 H 0.92522 0.56694 0.38384 1.00000
  H4 H 0.42522 0.93306 0.11616 1.00000
  H5 H 0.43306 0.92522 0.61616 1.00000
  H6 H 0.06694 0.42522 0.88384 1.00000
  H7 H 0.56694 0.07478 0.61616 1.00000
  H8 H 0.93306 0.57478 0.88384 1.00000
  C1 C 0.81721 0.70070 0.07869 1.00000
  C2 C 0.31721 0.79930 0.42131 1.00000
  C3 C 0.18279 0.29930 0.07869 1.00000
  C4 C 0.68279 0.20070 0.42131 1.00000
  C5 C 0.70070 0.18279 0.92131 1.00000
  C6 C 0.79930 0.68279 0.57869 1.00000
  C7 C 0.29930 0.81721 0.92131 1.00000
  C8 C 0.20070 0.31721 0.57869 1.00000
  O1 O 0.00000 0.50000 0.33178 1.00000
  O2 O 0.50000 0.00000 0.16822 1.00000
  O3 O 0.50000 0.00000 0.66822 1.00000
  O4 O 0.00000 0.50000 0.83178 1.00000
  O5 O 0.73320 0.16822 0.03378 1.00000
  O6 O 0.23320 0.33178 0.46622 1.00000
  O7 O 0.26680 0.83178 0.03378 1.00000
  O8 O 0.76680 0.66822 0.46622 1.00000
  O9 O 0.16822 0.26680 0.96622 1.00000
  O10 O 0.33178 0.76680 0.53378 1.00000
  O11 O 0.83178 0.73320 0.96622 1.00000
  O12 O 0.66822 0.23320 0.53378 1.00000
  O13 O 0.90423 0.79985 0.14957 1.00000
  O14 O 0.40423 0.70015 0.35043 1.00000
  O15 O 0.09577 0.20015 0.14957 1.00000
  O16 O 0.59577 0.29985 0.35043 1.00000
  O17 O 0.79985 0.09577 0.85043 1.00000
  O18 O 0.70015 0.59577 0.64957 1.00000
  O19 O 0.20015 0.90423 0.85043 1.00000
  O20 O 0.29985 0.40423 0.64957 1.00000
  O21 O 0.72366 0.58352 0.11820 1.00000
  O22 O 0.22366 0.91648 0.38180 1.00000
  O23 O 0.27634 0.41648 0.11820 1.00000
  O24 O 0.77634 0.08352 0.38180 1.00000
  O25 O 0.58352 0.27634 0.88180 1.00000
  O26 O 0.91648 0.77634 0.61820 1.00000
  O27 O 0.41648 0.72366 0.88180 1.00000
  O28 O 0.08352 0.22366 0.61820 1.00000
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