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Pr2HfSnN5

Alexandria ALEX

Alex-ID: agm005155694 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2HfSnN5
Alex-ID
agm005155694
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
260.47
ų
Cell a
3.4397
Å
Cell b
7.3315
Å
Cell c
10.6254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HfSnN5
Pr
4.00 · 22.2%
Hf
2.00 · 11.1%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-1.0465
eV/atom
Corrected total energy
-145.4101
eV
Raw total energy
-145.4100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
11.2649
Total magnetisation
0.9912
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

PrN4 PrHf4N6 PrN SnN

Computed at

2023-01-16 23:10:09.747703

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: agm005155694).

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 agm005155694
data_agm005155694
_cell_length_a     3.43968
_cell_length_b     7.33150
_cell_length_c     10.62536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.56701
_cell_volume       260.47375
_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 0.86600 0.73199 0.78620 1.00000
  Pr2 Pr 0.11640 0.23281 0.70053 1.00000
  Pr3 Pr 0.13400 0.26801 0.28620 1.00000
  Pr4 Pr 0.88360 0.76719 0.20053 1.00000
  Hf1 Hf 0.77912 0.55825 0.50344 1.00000
  Hf2 Hf 0.22088 0.44175 0.00344 1.00000
  Sn1 Sn 0.51799 0.03597 0.97250 1.00000
  Sn2 Sn 0.48201 0.96403 0.47250 1.00000
  N1 N 0.36713 0.73427 0.00493 1.00000
  N2 N 0.69505 0.39009 0.87432 1.00000
  N3 N 0.49895 0.99790 0.77903 1.00000
  N4 N 0.28441 0.56881 0.64321 1.00000
  N5 N 0.93679 0.87359 0.55980 1.00000
  N6 N 0.63287 0.26573 0.50493 1.00000
  N7 N 0.30495 0.60991 0.37432 1.00000
  N8 N 0.50105 0.00210 0.27903 1.00000
  N9 N 0.71559 0.43119 0.14321 1.00000
  N10 N 0.06321 0.12641 0.05980 1.00000
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