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Nd2HBr5

Alexandria ALEX

Alex-ID: agm005996415 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2HBr5
Alex-ID
agm005996415
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
556.48
ų
Cell a
3.7147
Å
Cell b
7.5503
Å
Cell c
20.4701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HBr5
Nd
4.00 · 25.0%
H
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
-1.4132
eV/atom
Corrected total energy
-64.9082
eV
Raw total energy
-64.9082
eV

Electronic Structure

Indirect band gap
1.3285
eV
Direct band gap
1.8211
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

NdBr3 NdHBr2

Computed at

2023-07-10 12:38:35.451965

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: agm005996415).

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 agm005996415
data_agm005996415
_cell_length_a     3.71469
_cell_length_b     7.55026
_cell_length_c     20.47009
_cell_angle_alpha  90.00009
_cell_angle_beta   89.99959
_cell_angle_gamma  104.24080
_cell_volume       556.47878
_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 0.75392 0.50783 0.34207 1.00000
  Nd2 Nd 0.75391 0.50783 0.15793 1.00000
  Nd3 Nd 0.24608 0.49217 0.65793 1.00000
  Nd4 Nd 0.24609 0.49217 0.84207 1.00000
  H1 H 0.79447 0.58894 0.75000 1.00000
  H2 H 0.20553 0.41106 0.25000 1.00000
  Br1 Br 0.88802 0.77603 0.88062 1.00000
  Br2 Br 0.88802 0.77603 0.61938 1.00000
  Br3 Br 0.35098 0.70197 0.42584 1.00000
  Br4 Br 0.35098 0.70197 0.07416 1.00000
  Br5 Br 0.38895 0.77789 0.25000 1.00000
  Br6 Br 0.61105 0.22211 0.75000 1.00000
  Br7 Br 0.64902 0.29803 0.57416 1.00000
  Br8 Br 0.64902 0.29803 0.92584 1.00000
  Br9 Br 0.11198 0.22397 0.11938 1.00000
  Br10 Br 0.11198 0.22397 0.38062 1.00000
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