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Nd3HoEr6

Alexandria ALEX

Alex-ID: agm003569652 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd3HoEr6
Alex-ID
agm003569652
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
649.39
ų
Cell a
6.2912
Å
Cell b
10.8968
Å
Cell c
10.8968
Å
α angle
119.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoEr6
Nd
6.00 · 30.0%
Ho
2.00 · 10.0%
Er
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-89.4956
eV
Raw total energy
-89.4956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
27.8455
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Nd2Er7 Nd3(HoEr2)2 NdEr2

Computed at

2022-03-30 01:51:45.057215

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: agm003569652).

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 agm003569652
data_agm003569652
_cell_length_a     6.29119
_cell_length_b     10.89678
_cell_length_c     10.89678
_cell_angle_alpha  119.62125
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.38922
_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 0.46230 0.93763 0.71313 1.00000
  Nd2 Nd 0.96230 0.71313 0.93763 1.00000
  Nd3 Nd 0.06795 0.38913 0.61087 1.00000
  Nd4 Nd 0.56795 0.61087 0.38913 1.00000
  Nd5 Nd 0.96230 0.06237 0.28687 1.00000
  Nd6 Nd 0.46230 0.28687 0.06237 1.00000
  Ho1 Ho 0.13477 0.19877 0.80123 1.00000
  Ho2 Ho 0.63477 0.80123 0.19877 1.00000
  Er1 Er 0.04390 0.71245 0.61944 1.00000
  Er2 Er 0.54390 0.61944 0.71245 1.00000
  Er3 Er 0.37029 0.53247 0.95263 1.00000
  Er4 Er 0.87029 0.95263 0.53247 1.00000
  Er5 Er 0.38344 0.95845 0.04155 1.00000
  Er6 Er 0.64622 0.27397 0.72603 1.00000
  Er7 Er 0.14622 0.72603 0.27397 1.00000
  Er8 Er 0.88344 0.04155 0.95845 1.00000
  Er9 Er 0.37029 0.04737 0.46753 1.00000
  Er10 Er 0.87029 0.46753 0.04737 1.00000
  Er11 Er 0.04390 0.38056 0.28755 1.00000
  Er12 Er 0.54390 0.28755 0.38056 1.00000
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