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NaHoBO5

Alexandria ALEX

Alex-ID: agm005269591 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaHoBO5
Alex-ID
agm005269591
Elements
4
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.42
ų
Cell a
6.9181
Å
Cell b
4.6079
Å
Cell c
6.1946
Å
α angle
70.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHoBO5
Na
2.00 · 12.5%
Ho
2.00 · 12.5%
B
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3396
eV/atom
Formation energy
-2.3708
eV/atom
Corrected total energy
-112.6655
eV
Raw total energy
-105.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
8.6713
Total magnetisation
6.0085
μB

Additional Information

Prototype ID

ABCD5_301_spg11

Decomposition

Na2Ho2B2O7 HoBO3 NaO4

Computed at

2023-05-07 01:06:06.094561

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: agm005269591).

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 agm005269591
data_agm005269591
_cell_length_a     6.91810
_cell_length_b     4.60795
_cell_length_c     6.19457
_cell_angle_alpha  70.74154
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.42153
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.25000 0.86360 0.91284 1.00000
  Ho2 Ho 0.75000 0.13640 0.08716 1.00000
  B1 B 0.75000 0.84600 0.72006 1.00000
  B2 B 0.25000 0.15400 0.27994 1.00000
  O1 O 0.92233 0.92489 0.82963 1.00000
  O2 O 0.42233 0.07511 0.17037 1.00000
  O3 O 0.07767 0.07511 0.17037 1.00000
  O4 O 0.57767 0.92489 0.82963 1.00000
  O5 O 0.75000 0.02648 0.47847 1.00000
  O6 O 0.25000 0.97352 0.52153 1.00000
  O7 O 0.75000 0.52493 0.74609 1.00000
  O8 O 0.25000 0.47507 0.25391 1.00000
  O9 O 0.75000 0.60575 0.17239 1.00000
  O10 O 0.25000 0.39425 0.82761 1.00000
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