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PmNdBr2

Alexandria ALEX

Alex-ID: agm005646641 · Space group: R3m (#160)

Basic Information

Formula
PmNdBr2
Alex-ID
agm005646641
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.57
ų
Cell a
3.7813
Å
Cell b
3.7809
Å
Cell c
10.4514
Å
α angle
79.65
°
β angle
79.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdBr2
Pm
1.00 · 25.0%
Nd
1.00 · 25.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
-1.0794
eV/atom
Corrected total energy
-17.1863
eV
Raw total energy
-17.1863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1533
eV
DOS at Fermi level
1.2983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1194_spg160

Decomposition

NdBr2 Pm2Nd PmBr2

Computed at

2023-07-14 15:29:47.636075

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: agm005646641).

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 agm005646641
data_agm005646641
_cell_length_a     3.78133
_cell_length_b     3.78089
_cell_length_c     10.45145
_cell_angle_alpha  79.65473
_cell_angle_beta   79.59134
_cell_angle_gamma  60.00084
_cell_volume       126.57462
_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 0.22374 0.66977 0.22545 1.00000
  Nd1 Nd 0.72403 0.17002 0.72518 1.00000
  Br1 Br 0.12902 0.57268 0.51263 1.00000
  Br2 Br 0.62769 0.07211 0.01521 1.00000
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