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Nd2Ho5Sb4

Alexandria ALEX

Alex-ID: agm003363403 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho5Sb4
Alex-ID
agm003363403
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.86
ų
Cell a
4.2856
Å
Cell b
7.0749
Å
Cell c
15.1465
Å
α angle
123.17
°
β angle
98.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho5Sb4
Nd
2.00 · 18.2%
Ho
5.00 · 45.5%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4816
eV/atom
Formation energy
-0.4150
eV/atom
Corrected total energy
-53.4920
eV
Raw total energy
-53.4920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.6192
Total magnetisation
1.9572
μB

Additional Information

Prototype ID

A2B4C5_200_spg12

Decomposition

Nd3Ho2Sb3 Ho5Sb3 Ho

Computed at

2022-02-05 13:52:55.470258

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: agm003363403).

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 agm003363403
data_agm003363403
_cell_length_a     4.28557
_cell_length_b     7.07488
_cell_length_c     15.14647
_cell_angle_alpha  123.17279
_cell_angle_beta   98.13297
_cell_angle_gamma  90.00000
_cell_volume       378.86420
_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 0.05478 0.76864 0.10955 1.00000
  Nd2 Nd 0.94522 0.23136 0.89045 1.00000
  Ho1 Ho 0.17854 0.82618 0.35707 1.00000
  Ho2 Ho 0.82146 0.17382 0.64293 1.00000
  Ho3 Ho 0.17034 0.31380 0.34068 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.82966 0.68620 0.65932 1.00000
  Sb1 Sb 0.72601 0.68265 0.45202 1.00000
  Sb2 Sb 0.92950 0.64564 0.85900 1.00000
  Sb3 Sb 0.27399 0.31735 0.54798 1.00000
  Sb4 Sb 0.07050 0.35436 0.14100 1.00000
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