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NdSmPBr

Alexandria ALEX

Alex-ID: agm005197338 · Space group: R3m (#160)

Basic Information

Formula
NdSmPBr
Alex-ID
agm005197338
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
107.39
ų
Cell a
4.0829
Å
Cell b
4.0835
Å
Cell c
7.8025
Å
α angle
90.00
°
β angle
105.16
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmPBr
Nd
1.00 · 25.0%
Sm
1.00 · 25.0%
P
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-1.4869
eV/atom
Corrected total energy
-22.5263
eV
Raw total energy
-22.5263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
0.9967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Nd2PBr2 Sm6P5Br Sm2PBr2 Nd

Computed at

2022-07-10 16:22:33.041271

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: agm005197338).

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 agm005197338
data_agm005197338
_cell_length_a     4.08292
_cell_length_b     4.08346
_cell_length_c     7.80250
_cell_angle_alpha  90.00207
_cell_angle_beta   105.16130
_cell_angle_gamma  120.00412
_cell_volume       107.39263
_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
  Nd1 Nd 0.50049 0.14818 0.66392 1.00000
  Sm1 Sm 0.10470 0.95030 0.07004 1.00000
  P1 P 0.30832 0.55212 0.87569 1.00000
  Br1 Br 0.96439 0.38021 0.36001 1.00000
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