NaSr2Ho(B2O5)2
Alexandria ALEXAlex-ID: agm010220100 · Space group: P2_1/c (#14)
Basic Information
Formula
NaSr2Ho(B2O5)2
Alex-ID
agm010220100
Elements
5
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
930.73
ų
Cell a
5.3559
Å
Cell b
13.4614
Å
Cell c
14.2915
Å
α angle
64.59
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaSr2Ho(B2O5)2
Na
4.00 · 5.6%
Sr
8.00 · 11.1%
Ho
4.00 · 5.6%
B
16.00 · 22.2%
O
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0086
eV/atom
Formation energy
-3.1673
eV/atom
Corrected total energy
-570.3221
eV
Raw total energy
-542.2305
eV
Electronic Structure
Indirect band gap
4.1948
eV
Direct band gap
4.2043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2548
μB
Additional Information
Prototype ID
ABC2D4E10_8_spg14
Decomposition
Sr2B2O5 NaSrBO3 HoBO3 Na3Sr(BO2)5
Computed at
2024-10-03 03:14:46.598526
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: agm010220100).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010220100
data_agm010220100
_cell_length_a 5.35591
_cell_length_b 13.46137
_cell_length_c 14.29155
_cell_angle_alpha 64.59309
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 930.73441
_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 0.10405 0.51339 0.10600 1.00000
Na2 Na 0.39595 0.51339 0.60600 1.00000
Na3 Na 0.89595 0.48661 0.89400 1.00000
Na4 Na 0.60405 0.48661 0.39400 1.00000
Sr1 Sr 0.93559 0.98015 0.37405 1.00000
Sr2 Sr 0.56441 0.98015 0.87405 1.00000
Sr3 Sr 0.06441 0.01985 0.62595 1.00000
Sr4 Sr 0.43559 0.01985 0.12595 1.00000
Sr5 Sr 0.12192 0.29822 0.37518 1.00000
Sr6 Sr 0.62192 0.70178 0.12482 1.00000
Sr7 Sr 0.87808 0.70178 0.62482 1.00000
Sr8 Sr 0.37808 0.29822 0.87518 1.00000
Ho1 Ho 0.05711 0.75630 0.87960 1.00000
Ho2 Ho 0.55711 0.24370 0.62040 1.00000
Ho3 Ho 0.94289 0.24370 0.12040 1.00000
Ho4 Ho 0.44289 0.75630 0.37960 1.00000
B1 B 0.37116 0.62567 0.77931 1.00000
B2 B 0.08656 0.86653 0.04834 1.00000
B3 B 0.41344 0.86653 0.54834 1.00000
B4 B 0.91344 0.13347 0.95166 1.00000
B5 B 0.62884 0.37433 0.22069 1.00000
B6 B 0.12884 0.62567 0.27931 1.00000
B7 B 0.58656 0.13347 0.45166 1.00000
B8 B 0.87116 0.37433 0.72069 1.00000
B9 B 0.93304 0.63377 0.44604 1.00000
B10 B 0.43304 0.36623 0.05396 1.00000
B11 B 0.56696 0.63377 0.94604 1.00000
B12 B 0.06696 0.36623 0.55396 1.00000
B13 B 0.44498 0.12944 0.27455 1.00000
B14 B 0.94498 0.87056 0.22545 1.00000
B15 B 0.55502 0.87056 0.72545 1.00000
B16 B 0.05502 0.12944 0.77455 1.00000
O1 O 0.54326 0.38758 0.30287 1.00000
O2 O 0.55550 0.61229 0.85799 1.00000
O3 O 0.94450 0.61229 0.35799 1.00000
O4 O 0.44450 0.38771 0.14201 1.00000
O5 O 0.22145 0.12578 0.22944 1.00000
O6 O 0.72145 0.87422 0.27056 1.00000
O7 O 0.77855 0.87422 0.77056 1.00000
O8 O 0.27855 0.12578 0.72944 1.00000
O9 O 0.95674 0.38758 0.80287 1.00000
O10 O 0.05550 0.38771 0.64201 1.00000
O11 O 0.45674 0.61242 0.69713 1.00000
O12 O 0.04326 0.61242 0.19713 1.00000
O13 O 0.16588 0.88103 0.26865 1.00000
O14 O 0.66588 0.11897 0.23135 1.00000
O15 O 0.83412 0.11897 0.73135 1.00000
O16 O 0.33412 0.88103 0.76865 1.00000
O17 O 0.19995 0.37392 0.01111 1.00000
O18 O 0.69995 0.62608 0.48889 1.00000
O19 O 0.80005 0.62608 0.98889 1.00000
O20 O 0.30005 0.37392 0.51111 1.00000
O21 O 0.04536 0.14653 0.02832 1.00000
O22 O 0.54536 0.85347 0.47168 1.00000
O23 O 0.95464 0.85347 0.97168 1.00000
O24 O 0.45464 0.14653 0.52832 1.00000
O25 O 0.62838 0.34760 0.70674 1.00000
O26 O 0.12838 0.65240 0.79326 1.00000
O27 O 0.37162 0.65240 0.29326 1.00000
O28 O 0.87162 0.34760 0.20674 1.00000
O29 O 0.66321 0.11589 0.95183 1.00000
O30 O 0.16321 0.88411 0.54817 1.00000
O31 O 0.33679 0.88411 0.04817 1.00000
O32 O 0.83679 0.11589 0.45183 1.00000
O33 O 0.63336 0.33373 0.01441 1.00000
O34 O 0.13336 0.66627 0.48559 1.00000
O35 O 0.42492 0.13682 0.36975 1.00000
O36 O 0.86664 0.33373 0.51441 1.00000
O37 O 0.07508 0.13682 0.86975 1.00000
O38 O 0.57508 0.86318 0.63025 1.00000
O39 O 0.92492 0.86318 0.13025 1.00000
O40 O 0.36664 0.66627 0.98559 1.00000
