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Nd2Er2FeRh2

Alexandria ALEX

Alex-ID: agm011336054 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Er2FeRh2
Alex-ID
agm011336054
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.71
ų
Cell a
14.5716
Å
Cell b
14.5716
Å
Cell c
14.5716
Å
α angle
166.66
°
β angle
166.66
°
γ angle
18.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er2FeRh2
Nd
2.00 · 28.6%
Er
2.00 · 28.6%
Fe
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3780
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-43.0769
eV
Raw total energy
-43.0769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.2554
Total magnetisation
-3.6966
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Er5Rh3 Nd7Rh3 ErFe3 ErRh

Computed at

2024-07-02 11:09:04.440388

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: agm011336054).

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 agm011336054
data_agm011336054
_cell_length_a     14.57161
_cell_length_b     14.57161
_cell_length_c     14.57161
_cell_angle_alpha  166.65933
_cell_angle_beta   166.65933
_cell_angle_gamma  18.90967
_cell_volume       164.71372
_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 0.70248 0.70248 0.00000 1.00000
  Nd2 Nd 0.29752 0.29752 0.00000 1.00000
  Er1 Er 0.89799 0.89799 0.00000 1.00000
  Er2 Er 0.10201 0.10201 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.54760 0.54760 0.00000 1.00000
  Rh2 Rh 0.45240 0.45240 0.00000 1.00000
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