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PrSm2GeN4

Alexandria ALEX

Alex-ID: agm004774976 · Space group: Cmcm (#63)

Basic Information

Formula
PrSm2GeN4
Alex-ID
agm004774976
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.67
ų
Cell a
3.6136
Å
Cell b
6.1170
Å
Cell c
11.9172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2GeN4
Pr
2.00 · 12.5%
Sm
4.00 · 25.0%
Ge
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-1.1489
eV/atom
Corrected total energy
-119.6985
eV
Raw total energy
-119.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Pr3Ge6N11 PrN SmN Ge

Computed at

2022-07-18 06:16:19.109549

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: agm004774976).

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 agm004774976
data_agm004774976
_cell_length_a     3.61365
_cell_length_b     6.11701
_cell_length_c     11.91720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.18012
_cell_volume       251.67245
_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 0.09994 0.19987 0.75000 1.00000
  Pr2 Pr 0.90006 0.80013 0.25000 1.00000
  Sm1 Sm 0.36942 0.73885 0.54409 1.00000
  Sm2 Sm 0.63058 0.26115 0.04409 1.00000
  Sm3 Sm 0.63058 0.26115 0.45591 1.00000
  Sm4 Sm 0.36942 0.73885 0.95591 1.00000
  Ge1 Ge 0.83512 0.67025 0.75000 1.00000
  Ge2 Ge 0.16488 0.32975 0.25000 1.00000
  N1 N 0.27134 0.54267 0.12983 1.00000
  N2 N 0.72866 0.45733 0.62983 1.00000
  N3 N 0.72866 0.45733 0.87017 1.00000
  N4 N 0.27134 0.54267 0.37017 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.41978 0.83955 0.75000 1.00000
  N8 N 0.58022 0.16045 0.25000 1.00000
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