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Pm4Br2N

Alexandria ALEX

Alex-ID: agm095978929 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Br2N
Alex-ID
agm095978929
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
183.59
ų
Cell a
3.7900
Å
Cell b
7.3900
Å
Cell c
6.5554
Å
α angle
90.62
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Br2N
Pm
4.00 · 57.1%
Br
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-1.1529
eV/atom
Corrected total energy
-38.3707
eV
Raw total energy
-38.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Pm2Br2N Pm

Computed at

2025-04-11 10:10:43

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: agm095978929).

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 agm095978929
data_agm095978929
_cell_length_a     3.78998
_cell_length_b     7.38998
_cell_length_c     6.55540
_cell_angle_alpha  90.61922
_cell_angle_beta   89.99268
_cell_angle_gamma  90.00179
_cell_volume       183.59225
_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
  Pm1 Pm 0.49991 0.31921 0.15140 1.00000
  Pm2 Pm 0.00007 0.31457 0.69083 1.00000
  Pm3 Pm 0.99987 0.68543 0.30915 1.00000
  Pm4 Pm 0.50000 0.68081 0.84857 1.00000
  Br1 Br 0.00001 0.00000 0.00004 1.00000
  Br2 Br 0.50019 0.99996 0.50003 1.00000
  N1 N 0.99994 0.50002 0.99998 1.00000
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