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PrGeN2F

Alexandria ALEX

Alex-ID: agm005014361 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrGeN2F
Alex-ID
agm005014361
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
152.00
ų
Cell a
3.5909
Å
Cell b
6.6661
Å
Cell c
8.3842
Å
α angle
130.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGeN2F
Pr
2.00 · 20.0%
Ge
2.00 · 20.0%
N
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-1.5560
eV/atom
Corrected total energy
-69.0136
eV
Raw total energy
-69.0136
eV

Electronic Structure

Indirect band gap
1.8649
eV
Direct band gap
2.0925
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1914_spg11

Decomposition

PrN Pr3Ge6N11 PrF3

Computed at

2022-07-04 17:47:59.248704

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: agm005014361).

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 agm005014361
data_agm005014361
_cell_length_a     3.59088
_cell_length_b     6.66608
_cell_length_c     8.38419
_cell_angle_alpha  130.76510
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.00334
_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
  Pr1 Pr 0.75000 0.30886 0.71739 1.00000
  Pr2 Pr 0.25000 0.69114 0.28261 1.00000
  Ge1 Ge 0.25000 0.94984 0.84348 1.00000
  Ge2 Ge 0.75000 0.05016 0.15652 1.00000
  N1 N 0.75000 0.81157 0.84832 1.00000
  N2 N 0.25000 0.18843 0.15168 1.00000
  N3 N 0.25000 0.01066 0.66202 1.00000
  N4 N 0.75000 0.98934 0.33798 1.00000
  F1 F 0.75000 0.40869 0.05590 1.00000
  F2 F 0.25000 0.59131 0.94410 1.00000
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