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Nd4Ho7Er

Alexandria ALEX

Alex-ID: agm003669948 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Ho7Er
Alex-ID
agm003669948
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.74
ų
Cell a
5.9081
Å
Cell b
11.6820
Å
Cell c
6.7294
Å
α angle
83.65
°
β angle
63.96
°
γ angle
75.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho7Er
Nd
4.00 · 33.3%
Ho
7.00 · 58.3%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
0.2751
eV/atom
Corrected total energy
-52.4005
eV
Raw total energy
-52.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
20.1263
Total magnetisation
0.0070
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd3(Ho2Er)2 NdHo2

Computed at

2022-04-20 13:07:23.296103

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: agm003669948).

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 agm003669948
data_agm003669948
_cell_length_a     5.90806
_cell_length_b     11.68198
_cell_length_c     6.72937
_cell_angle_alpha  83.65098
_cell_angle_beta   63.96142
_cell_angle_gamma  75.35254
_cell_volume       403.74206
_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 0.64090 0.22264 0.49556 1.00000
  Nd2 Nd 0.35910 0.77736 0.50444 1.00000
  Nd3 Nd 0.78269 0.66298 0.77164 1.00000
  Nd4 Nd 0.21731 0.33702 0.22836 1.00000
  Ho1 Ho 0.78834 0.92375 0.49956 1.00000
  Ho2 Ho 0.21166 0.07625 0.50044 1.00000
  Ho3 Ho 0.07090 0.69228 0.16592 1.00000
  Ho4 Ho 0.92910 0.30772 0.83408 1.00000
  Ho5 Ho 0.36803 0.49354 0.77040 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63197 0.50646 0.22960 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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