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PrSmBrN

Alexandria ALEX

Alex-ID: agm005197540 · Space group: R3m (#160)

Basic Information

Formula
PrSmBrN
Alex-ID
agm005197540
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
88.33
ų
Cell a
3.7153
Å
Cell b
3.7213
Å
Cell c
7.6884
Å
α angle
89.97
°
β angle
103.99
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmBrN
Pr
1.00 · 25.0%
Sm
1.00 · 25.0%
Br
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.4842
eV/atom
Corrected total energy
-25.0697
eV
Raw total energy
-25.0697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1457
eV
DOS at Fermi level
0.5869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

Sm6N5 Pr2BrN Sm2Br2N Pr

Computed at

2022-07-10 15:20:56.438362

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: agm005197540).

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 agm005197540
data_agm005197540
_cell_length_a     3.71532
_cell_length_b     3.72128
_cell_length_c     7.68838
_cell_angle_alpha  89.96572
_cell_angle_beta   103.98980
_cell_angle_gamma  120.07743
_cell_volume       88.33142
_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 0.51259 0.15417 0.68203 1.00000
  Sm1 Sm 0.08701 0.94151 0.04366 1.00000
  Br1 Br 0.96153 0.37856 0.35534 1.00000
  N1 N 0.31677 0.55655 0.88863 1.00000
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