Navigation

HEAS Data Platform · Materials Science Database

Nd2Fe2CoB2Rh3

Alexandria ALEX

Alex-ID: agm010846495 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd2Fe2CoB2Rh3
Alex-ID
agm010846495
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
289.50
ų
Cell a
3.1033
Å
Cell b
8.9240
Å
Cell c
10.4535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Fe2CoB2Rh3
Nd
4.00 · 20.0%
Fe
4.00 · 20.0%
Co
2.00 · 10.0%
B
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3021
eV/atom
Formation energy
-0.2165
eV/atom
Corrected total energy
-142.3369
eV
Raw total energy
-142.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
13.9519
Total magnetisation
10.5248
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

NdRh Nd(Co2B)6 Fe4Co3 Fe2B NdBRh3

Computed at

2024-06-28 19:47:31.853343

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: agm010846495).

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 agm010846495
data_agm010846495
_cell_length_a     3.10331
_cell_length_b     8.92397
_cell_length_c     10.45345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.49613
_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 0.00000 0.78095 0.35503 1.00000
  Nd2 Nd 0.00000 0.21905 0.64497 1.00000
  Nd3 Nd 0.00000 0.71905 0.85503 1.00000
  Nd4 Nd 0.00000 0.28095 0.14497 1.00000
  Fe1 Fe 0.50000 0.28964 0.40115 1.00000
  Fe2 Fe 0.50000 0.71036 0.59885 1.00000
  Fe3 Fe 0.50000 0.21036 0.90115 1.00000
  Fe4 Fe 0.50000 0.78964 0.09885 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.37898 0.87514 1.00000
  B2 B 0.00000 0.62102 0.12486 1.00000
  B3 B 0.00000 0.12102 0.37514 1.00000
  B4 B 0.00000 0.87898 0.62486 1.00000
  Rh1 Rh 0.50000 0.46895 0.73920 1.00000
  Rh2 Rh 0.50000 0.53105 0.26080 1.00000
  Rh3 Rh 0.50000 0.96895 0.76080 1.00000
  Rh4 Rh 0.50000 0.03105 0.23920 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.50000 0.00000 1.00000
Get direct link