Navigation

HEAS Data Platform · Materials Science Database

NdHo3(BO3)4

Alexandria ALEX

Alex-ID: agm011682113 · Space group: P-1 (#2)

Basic Information

Formula
NdHo3(BO3)4
Alex-ID
agm011682113
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
247.18
ų
Cell a
5.0283
Å
Cell b
6.3421
Å
Cell c
8.1031
Å
α angle
106.95
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo3(BO3)4
Nd
1.00 · 5.0%
Ho
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-3.5077
eV/atom
Corrected total energy
-174.8711
eV
Raw total energy
-166.4436
eV

Electronic Structure

Indirect band gap
4.9679
eV
Direct band gap
4.9679
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

HoBO3 NdBO3

Computed at

2024-04-06 16:15:54

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: agm011682113).

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 agm011682113
data_agm011682113
_cell_length_a     5.02826
_cell_length_b     6.34207
_cell_length_c     8.10306
_cell_angle_alpha  106.94831
_cell_angle_beta   90.05800
_cell_angle_gamma  90.00284
_cell_volume       247.18017
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50099 0.00142 0.74416 1.00000
  B2 B 0.99910 0.50495 0.25276 1.00000
  B3 B 0.49901 0.99858 0.25584 1.00000
  B4 B 0.00090 0.49505 0.74724 1.00000
  O1 O 0.77615 0.99990 0.73960 1.00000
  O2 O 0.27600 0.49758 0.25040 1.00000
  O3 O 0.86289 0.64048 0.39303 1.00000
  O4 O 0.37258 0.14405 0.88422 1.00000
  O5 O 0.35591 0.85898 0.61200 1.00000
  O6 O 0.85680 0.37409 0.11341 1.00000
  O7 O 0.22385 0.00010 0.26040 1.00000
  O8 O 0.72400 0.50242 0.74960 1.00000
  O9 O 0.13711 0.35952 0.60697 1.00000
  O10 O 0.62742 0.85595 0.11578 1.00000
  O11 O 0.64409 0.14102 0.38800 1.00000
  O12 O 0.14320 0.62591 0.88659 1.00000
Get direct link