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NaPr5Ge4N10O

Alexandria ALEX

Alex-ID: agm010760416 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaPr5Ge4N10O
Alex-ID
agm010760416
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.59
ų
Cell a
5.9807
Å
Cell b
6.6651
Å
Cell c
8.7335
Å
α angle
100.23
°
β angle
109.22
°
γ angle
95.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr5Ge4N10O
Na
1.00 · 4.8%
Pr
5.00 · 23.8%
Ge
4.00 · 19.0%
N
10.00 · 47.6%
O
1.00 · 4.8%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-1.0818
eV/atom
Corrected total energy
-150.9079
eV
Raw total energy
-150.2056
eV

Electronic Structure

Indirect band gap
2.5055
eV
Direct band gap
2.5055
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E10_0_spg1

Decomposition

Pr6Ge11N20O NaGe2N3 PrN Pr2O3

Computed at

2024-11-02 04:35:37.864422

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: agm010760416).

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 agm010760416
data_agm010760416
_cell_length_a     5.98074
_cell_length_b     6.66508
_cell_length_c     8.73348
_cell_angle_alpha  100.23109
_cell_angle_beta   109.22337
_cell_angle_gamma  95.89269
_cell_volume       318.59483
_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 0.50057 0.98534 0.52042 1.00000
  Pr1 Pr 0.93683 0.08358 0.32269 1.00000
  Pr2 Pr 0.06837 0.80901 0.66003 1.00000
  Pr3 Pr 0.27698 0.74676 0.14398 1.00000
  Pr4 Pr 0.72916 0.31925 0.87531 1.00000
  Pr5 Pr 0.47177 0.47277 0.48006 1.00000
  Ge1 Ge 0.38404 0.20521 0.08950 1.00000
  Ge2 Ge 0.61281 0.80848 0.90137 1.00000
  Ge3 Ge 0.16408 0.37133 0.74422 1.00000
  Ge4 Ge 0.83476 0.60640 0.25947 1.00000
  N1 N 0.38485 0.95206 0.95339 1.00000
  N2 N 0.71915 0.32577 0.16886 1.00000
  N3 N 0.41546 0.57702 0.74772 1.00000
  N4 N 0.18944 0.36964 0.96914 1.00000
  N5 N 0.83973 0.73416 0.07504 1.00000
  N6 N 0.86390 0.44556 0.66226 1.00000
  N7 N 0.15618 0.68556 0.38915 1.00000
  N8 N 0.21875 0.15369 0.60768 1.00000
  N9 N 0.67155 0.75501 0.37547 1.00000
  N10 N 0.30397 0.14147 0.26525 1.00000
  O1 O 0.75765 0.95194 0.78899 1.00000
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