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SrPr2GeN4

Alexandria ALEX

Alex-ID: agm004774909 · Space group: Cmcm (#63)

Basic Information

Formula
SrPr2GeN4
Alex-ID
agm004774909
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
272.11
ų
Cell a
3.5628
Å
Cell b
6.4649
Å
Cell c
12.2894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr2GeN4
Sr
2.00 · 12.5%
Pr
4.00 · 25.0%
Ge
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.0186
eV/atom
Corrected total energy
-111.6662
eV
Raw total energy
-111.6662
eV

Electronic Structure

Indirect band gap
0.7167
eV
Direct band gap
0.7167
eV
DOS at Fermi level
-0.1093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

SrGeN2 PrN

Computed at

2022-07-18 06:21:16.547092

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: agm004774909).

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 agm004774909
data_agm004774909
_cell_length_a     3.56279
_cell_length_b     6.46493
_cell_length_c     12.28945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.99463
_cell_volume       272.10710
_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
  Sr1 Sr 0.09357 0.18715 0.75000 1.00000
  Sr2 Sr 0.90643 0.81285 0.25000 1.00000
  Pr1 Pr 0.36944 0.73888 0.54027 1.00000
  Pr2 Pr 0.63056 0.26112 0.04027 1.00000
  Pr3 Pr 0.63056 0.26112 0.45973 1.00000
  Pr4 Pr 0.36944 0.73888 0.95973 1.00000
  Ge1 Ge 0.81876 0.63751 0.75000 1.00000
  Ge2 Ge 0.18124 0.36249 0.25000 1.00000
  N1 N 0.26487 0.52975 0.12632 1.00000
  N2 N 0.73513 0.47025 0.62632 1.00000
  N3 N 0.73513 0.47025 0.87368 1.00000
  N4 N 0.26487 0.52975 0.37368 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.41129 0.82259 0.75000 1.00000
  N8 N 0.58871 0.17741 0.25000 1.00000
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