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Nd3OsBr

Alexandria ALEX

Alex-ID: agm003728554 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Nd3OsBr
Alex-ID
agm003728554
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
316.35
ų
Cell a
3.9145
Å
Cell b
9.5964
Å
Cell c
8.4215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3OsBr
Nd
6.00 · 60.0%
Os
2.00 · 20.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.4883
eV/atom
Corrected total energy
-59.3220
eV
Raw total energy
-59.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
3.9201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1313_spg59

Decomposition

Nd3Os Nd3OsBr3

Computed at

2022-04-15 12:13:17.901939

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: agm003728554).

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 agm003728554
data_agm003728554
_cell_length_a     3.91445
_cell_length_b     9.59641
_cell_length_c     8.42155
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99892
_cell_angle_gamma  90.00000
_cell_volume       316.35298
_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 0.24999 0.42641 0.15396 1.00000
  Nd2 Nd 0.75001 0.57359 0.84604 1.00000
  Nd3 Nd 0.24999 0.07359 0.15396 1.00000
  Nd4 Nd 0.75001 0.92641 0.84604 1.00000
  Nd5 Nd 0.25001 0.25000 0.74024 1.00000
  Nd6 Nd 0.74999 0.75000 0.25976 1.00000
  Os1 Os 0.75000 0.25000 0.97327 1.00000
  Os2 Os 0.25000 0.75000 0.02673 1.00000
  Br1 Br 0.75003 0.25000 0.43379 1.00000
  Br2 Br 0.24997 0.75000 0.56621 1.00000
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