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Nd(CrFe5)2

Alexandria ALEX

Alex-ID: agm005247728 · Space group: Immm (#71)

Basic Information

Formula
Nd(CrFe5)2
Alex-ID
agm005247728
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.80
ų
Cell a
6.4348
Å
Cell b
6.4348
Å
Cell c
6.4348
Å
α angle
137.48
°
β angle
98.01
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(CrFe5)2
Nd
1.00 · 7.7%
Cr
2.00 · 15.4%
Fe
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-108.0941
eV
Raw total energy
-108.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.1357
Total magnetisation
17.6828
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

CrFe11 Nd Cr

Computed at

2023-05-06 13:06:55.338444

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: agm005247728).

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 agm005247728
data_agm005247728
_cell_length_a     6.43484
_cell_length_b     6.43484
_cell_length_c     6.43484
_cell_angle_alpha  137.48487
_cell_angle_beta   98.01488
_cell_angle_gamma  97.09246
_cell_volume       167.80359
_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 0.00000 0.00000 1.00000
  Cr1 Cr 0.36944 0.36944 0.00000 1.00000
  Cr2 Cr 0.63056 0.63056 0.00000 1.00000
  Fe1 Fe 0.77001 0.50000 0.27001 1.00000
  Fe2 Fe 0.22999 0.50000 0.72999 1.00000
  Fe3 Fe 0.76620 0.26620 0.50000 1.00000
  Fe4 Fe 0.23380 0.73380 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000
  Fe8 Fe 0.50000 0.50000 0.50000 1.00000
  Fe9 Fe 0.35993 0.00000 0.35993 1.00000
  Fe10 Fe 0.64007 0.00000 0.64007 1.00000
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