Nd(HoEr6)2

Alexandria ALEX

Alex-ID: agm005802017 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Nd(HoEr6)2

Alex-ID

agm005802017

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

938.37

Å³

Cell a

6.5538

Cell b

6.5538

Cell c

24.6520

α angle

96.71

β angle

96.71

γ angle

114.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(HoEr6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1207

eV/atom

Formation energy

0.1151

eV/atom

Corrected total energy

-133.9152

Raw total energy

-133.9152

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0166

DOS at Fermi level

46.7389

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

Nd2Er7 HoEr5 Nd3(HoEr2)2

Computed at

2023-07-17 18:37:02.965526

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: agm005802017).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005802017
data_agm005802017
_cell_length_a     6.55382
_cell_length_b     6.55383
_cell_length_c     24.65199
_cell_angle_alpha  96.70731
_cell_angle_beta   96.70725
_cell_angle_gamma  114.79804
_cell_volume       938.37422
_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 0.50005 0.00005 0.00003 1.00000
  Nd2 Nd 0.99995 0.49995 0.99997 1.00000
  Ho1 Ho 0.45421 0.95421 0.27248 1.00000
  Ho2 Ho 0.95483 0.45483 0.27240 1.00000
  Ho3 Ho 0.04579 0.54579 0.72752 1.00000
  Ho4 Ho 0.54517 0.04517 0.72760 1.00000
  Er1 Er 0.59728 0.59762 0.79734 1.00000
  Er2 Er 0.09762 0.09728 0.79734 1.00000
  Er3 Er 0.94358 0.94326 0.92416 1.00000
  Er4 Er 0.39667 0.89667 0.86122 1.00000
  Er5 Er 0.99771 0.99849 0.33120 1.00000
  Er6 Er 0.10333 0.60333 0.13878 1.00000
  Er7 Er 0.68049 0.18049 0.57366 1.00000
  Er8 Er 0.49848 0.49771 0.33120 1.00000
  Er9 Er 0.44326 0.44358 0.92416 1.00000
  Er10 Er 0.55642 0.55674 0.07584 1.00000
  Er11 Er 0.16634 0.16716 0.55475 1.00000
  Er12 Er 0.81951 0.31951 0.42634 1.00000
  Er13 Er 0.00152 0.00229 0.66880 1.00000
  Er14 Er 0.33366 0.33284 0.44525 1.00000
  Er15 Er 0.05674 0.05642 0.07584 1.00000
  Er16 Er 0.83284 0.83366 0.44525 1.00000
  Er17 Er 0.66716 0.66634 0.55475 1.00000
  Er18 Er 0.90272 0.90238 0.20266 1.00000
  Er19 Er 0.18190 0.68190 0.57452 1.00000
  Er20 Er 0.50229 0.50151 0.66880 1.00000
  Er21 Er 0.89645 0.39645 0.86106 1.00000
  Er22 Er 0.40238 0.40272 0.20266 1.00000
  Er23 Er 0.31810 0.81810 0.42548 1.00000
  Er24 Er 0.60355 0.10355 0.13894 1.00000

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