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NdHo2ErSb4

Alexandria ALEX

Alex-ID: agm079117281 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NdHo2ErSb4
Alex-ID
agm079117281
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.74
ų
Cell a
7.6271
Å
Cell b
7.6271
Å
Cell c
4.4084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2ErSb4
Nd
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.1213
eV/atom
Corrected total energy
-43.9523
eV
Raw total energy
-43.9523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
1.0906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Ho3ErSb4 HoEr3Sb4 NdSb

Computed at

2025-01-10 03:14:40

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: agm079117281).

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 agm079117281
data_agm079117281
_cell_length_a     7.62710
_cell_length_b     7.62710
_cell_length_c     4.40841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49672
_cell_volume       241.74444
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.24252 0.24252 0.00000 1.00000
  Sb2 Sb 0.75748 0.75748 0.00000 1.00000
  Sb3 Sb 0.75376 0.24624 0.50000 1.00000
  Sb4 Sb 0.24624 0.75376 0.50000 1.00000
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