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HEAS Data Platform · Materials Science Database

Na4Pr2Ge4O13

Alexandria ALEX

Alex-ID: agm008643263 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
Na4Pr2Ge4O13
Alex-ID
agm008643263
Elements
4
Sites
92
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,384.03
ų
Cell a
5.6499
Å
Cell b
15.2639
Å
Cell c
16.0487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pr2Ge4O13
Na
16.00 · 17.4%
Pr
8.00 · 8.7%
Ge
16.00 · 17.4%
O
52.00 · 56.5%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-2.5288
eV/atom
Corrected total energy
-623.7288
eV
Raw total energy
-587.2096
eV

Electronic Structure

Indirect band gap
3.2025
eV
Direct band gap
3.2025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B4C4D13_0_spg33

Decomposition

Na4Ge9O20 NaPrGeO4 Na2GeO3

Computed at

2024-11-06 18:40:16.511271

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: agm008643263).

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 agm008643263
data_agm008643263
_cell_length_a     5.64987
_cell_length_b     15.26393
_cell_length_c     16.04869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1384.02552
_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 0.67981 0.54961 0.21006 1.00000
  Na2 Na 0.32991 0.08202 0.92291 1.00000
  Na3 Na 0.76567 0.19907 0.84525 1.00000
  Na4 Na 0.23433 0.80093 0.34525 1.00000
  Na5 Na 0.66283 0.83673 0.62204 1.00000
  Na6 Na 0.82019 0.04961 0.21006 1.00000
  Na7 Na 0.33717 0.16327 0.12204 1.00000
  Na8 Na 0.17981 0.95039 0.71006 1.00000
  Na9 Na 0.82991 0.41798 0.42291 1.00000
  Na10 Na 0.17009 0.58202 0.92291 1.00000
  Na11 Na 0.67009 0.91798 0.42291 1.00000
  Na12 Na 0.26567 0.30093 0.34525 1.00000
  Na13 Na 0.73433 0.69907 0.84525 1.00000
  Na14 Na 0.32019 0.45039 0.71006 1.00000
  Na15 Na 0.83717 0.33673 0.62204 1.00000
  Na16 Na 0.16283 0.66327 0.12204 1.00000
  Pr1 Pr 0.82147 0.17126 0.41787 1.00000
  Pr2 Pr 0.67853 0.67126 0.41787 1.00000
  Pr3 Pr 0.16343 0.41949 0.12852 1.00000
  Pr4 Pr 0.32147 0.32874 0.91787 1.00000
  Pr5 Pr 0.33657 0.91949 0.12852 1.00000
  Pr6 Pr 0.83657 0.58051 0.62852 1.00000
  Pr7 Pr 0.66343 0.08051 0.62852 1.00000
  Pr8 Pr 0.17853 0.82874 0.91787 1.00000
  Ge1 Ge 0.16633 0.97526 0.49853 1.00000
  Ge2 Ge 0.17293 0.55621 0.32298 1.00000
  Ge3 Ge 0.17144 0.77693 0.54777 1.00000
  Ge4 Ge 0.82707 0.44379 0.82298 1.00000
  Ge5 Ge 0.33367 0.47526 0.49853 1.00000
  Ge6 Ge 0.83367 0.02474 0.99853 1.00000
  Ge7 Ge 0.82856 0.22307 0.04777 1.00000
  Ge8 Ge 0.32856 0.27693 0.54777 1.00000
  Ge9 Ge 0.66248 0.30524 0.22241 1.00000
  Ge10 Ge 0.67144 0.72307 0.04777 1.00000
  Ge11 Ge 0.32707 0.05621 0.32298 1.00000
  Ge12 Ge 0.83752 0.80524 0.22241 1.00000
  Ge13 Ge 0.67293 0.94379 0.82298 1.00000
  Ge14 Ge 0.33752 0.69476 0.72241 1.00000
  Ge15 Ge 0.16248 0.19476 0.72241 1.00000
  Ge16 Ge 0.66633 0.52474 0.99853 1.00000
  O1 O 0.68918 0.34861 0.85776 1.00000
  O2 O 0.99989 0.87569 0.52435 1.00000
  O3 O 0.93307 0.71983 0.99050 1.00000
  O4 O 0.72662 0.53847 0.88739 1.00000
  O5 O 0.78176 0.78744 0.32943 1.00000
  O6 O 0.21824 0.21256 0.82943 1.00000
  O7 O 0.27338 0.46153 0.38739 1.00000
  O8 O 0.77338 0.03847 0.88739 1.00000
  O9 O 0.35492 0.30453 0.20305 1.00000
  O10 O 0.79613 0.40200 0.18961 1.00000
  O11 O 0.75520 0.96350 0.71851 1.00000
  O12 O 0.53991 0.19470 0.53079 1.00000
  O13 O 0.06693 0.28017 0.49050 1.00000
  O14 O 0.56693 0.21983 0.99050 1.00000
  O15 O 0.86430 0.55782 0.33952 1.00000
  O16 O 0.44768 0.44477 0.01475 1.00000
  O17 O 0.55232 0.55523 0.51475 1.00000
  O18 O 0.36430 0.94218 0.83952 1.00000
  O19 O 0.76932 0.21086 0.15898 1.00000
  O20 O 0.43307 0.78017 0.49050 1.00000
  O21 O 0.14508 0.80453 0.20305 1.00000
  O22 O 0.03991 0.30530 0.03079 1.00000
  O23 O 0.94768 0.05523 0.51475 1.00000
  O24 O 0.24480 0.03650 0.21851 1.00000
  O25 O 0.93102 0.52707 0.05314 1.00000
  O26 O 0.50011 0.37569 0.52435 1.00000
  O27 O 0.64508 0.69547 0.70305 1.00000
  O28 O 0.05232 0.94477 0.01475 1.00000
  O29 O 0.56898 0.02707 0.05314 1.00000
  O30 O 0.31082 0.65139 0.35776 1.00000
  O31 O 0.20387 0.59800 0.68961 1.00000
  O32 O 0.13570 0.44218 0.83952 1.00000
  O33 O 0.23068 0.78914 0.65898 1.00000
  O34 O 0.63570 0.05782 0.33952 1.00000
  O35 O 0.43102 0.97293 0.55314 1.00000
  O36 O 0.85492 0.19547 0.70305 1.00000
  O37 O 0.74480 0.46350 0.71851 1.00000
  O38 O 0.28176 0.71256 0.82943 1.00000
  O39 O 0.73068 0.71086 0.15898 1.00000
  O40 O 0.26932 0.28914 0.65898 1.00000
  O41 O 0.18918 0.15139 0.35776 1.00000
  O42 O 0.25520 0.53650 0.21851 1.00000
  O43 O 0.71824 0.28744 0.32943 1.00000
  O44 O 0.70387 0.90200 0.18961 1.00000
  O45 O 0.49989 0.62431 0.02435 1.00000
  O46 O 0.29613 0.09800 0.68961 1.00000
  O47 O 0.96009 0.69470 0.53079 1.00000
  O48 O 0.46009 0.80530 0.03079 1.00000
  O49 O 0.06898 0.47293 0.55314 1.00000
  O50 O 0.81082 0.84861 0.85776 1.00000
  O51 O 0.00011 0.12431 0.02435 1.00000
  O52 O 0.22662 0.96153 0.38739 1.00000
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