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Pm2NdBr6

Alexandria ALEX

Alex-ID: agm005755944 · Space group: C2/m (#12)

Basic Information

Formula
Pm2NdBr6
Alex-ID
agm005755944
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.58
ų
Cell a
4.0177
Å
Cell b
8.4086
Å
Cell c
10.9432
Å
α angle
114.87
°
β angle
90.00
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdBr6
Pm
2.00 · 22.2%
Nd
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.6593
eV/atom
Corrected total energy
-39.2442
eV
Raw total energy
-39.2442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

NdBr2 PmBr2

Computed at

2023-07-06 12:10:14.729109

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: agm005755944).

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 agm005755944
data_agm005755944
_cell_length_a     4.01768
_cell_length_b     8.40863
_cell_length_c     10.94315
_cell_angle_alpha  114.86791
_cell_angle_beta   90.00003
_cell_angle_gamma  103.82177
_cell_volume       323.57952
_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 0.65141 0.30284 0.80784 1.00000
  Pm2 Pm 0.34857 0.69718 0.19217 1.00000
  Nd1 Nd 1.00000 0.00000 0.50000 1.00000
  Br1 Br 0.30110 0.60223 0.89106 1.00000
  Br2 Br 0.69888 0.39779 0.10894 1.00000
  Br3 Br 0.98494 0.96991 0.21192 1.00000
  Br4 Br 0.64668 0.29336 0.54107 1.00000
  Br5 Br 0.01505 0.03011 0.78808 1.00000
  Br6 Br 0.35332 0.70665 0.45892 1.00000
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