Ho2(Ni2B)5
Alexandria ALEXAlex-ID: agm006223365 · Space group: Pbca (#61)
Basic Information
Formula
Ho2(Ni2B)5
Alex-ID
agm006223365
Elements
3
Sites
136
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,498.39
ų
Cell a
9.0152
Å
Cell b
9.4613
Å
Cell c
17.5671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho2(Ni2B)5
Ho
16.00 · 11.8%
Ni
80.00 · 58.8%
B
40.00 · 29.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-866.9898
eV
Raw total energy
-866.9898
eV
Electronic Structure
Indirect band gap
0.0012
eV
Direct band gap
0.0448
eV
DOS at Fermi level
63.1509
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C10_8_spg61
Decomposition
Ho2(Ni2B)5
Computed at
2024-11-11 23:42:36
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: agm006223365).
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 agm006223365
data_agm006223365
_cell_length_a 9.01517
_cell_length_b 9.46134
_cell_length_c 17.56706
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1498.39334
_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
Ho1 Ho 0.78228 0.38792 0.02008 1.00000
Ho2 Ho 0.71772 0.61208 0.52008 1.00000
Ho3 Ho 0.62389 0.85708 0.22187 1.00000
Ho4 Ho 0.21772 0.88792 0.47992 1.00000
Ho5 Ho 0.21772 0.61208 0.97992 1.00000
Ho6 Ho 0.78228 0.11208 0.52008 1.00000
Ho7 Ho 0.37611 0.14292 0.77813 1.00000
Ho8 Ho 0.37611 0.35708 0.27813 1.00000
Ho9 Ho 0.87611 0.35708 0.22187 1.00000
Ho10 Ho 0.12389 0.64292 0.77813 1.00000
Ho11 Ho 0.28228 0.11208 0.97992 1.00000
Ho12 Ho 0.87611 0.14292 0.72187 1.00000
Ho13 Ho 0.71772 0.88792 0.02008 1.00000
Ho14 Ho 0.12389 0.85708 0.27813 1.00000
Ho15 Ho 0.28228 0.38792 0.47992 1.00000
Ho16 Ho 0.62389 0.64292 0.72187 1.00000
Ni1 Ni 0.83838 0.28276 0.87266 1.00000
Ni2 Ni 0.37886 0.46364 0.72698 1.00000
Ni3 Ni 0.04367 0.02301 0.59603 1.00000
Ni4 Ni 0.09176 0.14836 0.84962 1.00000
Ni5 Ni 0.41818 0.66758 0.46807 1.00000
Ni6 Ni 0.23103 0.89405 0.86500 1.00000
Ni7 Ni 0.62114 0.96364 0.77302 1.00000
Ni8 Ni 0.37886 0.03636 0.22698 1.00000
Ni9 Ni 0.04367 0.47699 0.09603 1.00000
Ni10 Ni 0.07922 0.61336 0.51510 1.00000
Ni11 Ni 0.62656 0.17489 0.26301 1.00000
Ni12 Ni 0.26897 0.10595 0.36500 1.00000
Ni13 Ni 0.32328 0.49229 0.13095 1.00000
Ni14 Ni 0.67672 0.50771 0.86905 1.00000
Ni15 Ni 0.40824 0.85164 0.34962 1.00000
Ni16 Ni 0.59176 0.14836 0.65038 1.00000
Ni17 Ni 0.08182 0.33242 0.96807 1.00000
Ni18 Ni 0.16162 0.78276 0.62734 1.00000
Ni19 Ni 0.66162 0.71724 0.37266 1.00000
Ni20 Ni 0.76897 0.39405 0.63500 1.00000
Ni21 Ni 0.12114 0.53636 0.22698 1.00000
Ni22 Ni 0.17672 0.50771 0.63095 1.00000
Ni23 Ni 0.66162 0.78276 0.87266 1.00000
Ni24 Ni 0.91818 0.83242 0.53193 1.00000
Ni25 Ni 0.57922 0.88664 0.48490 1.00000
Ni26 Ni 0.95533 0.71688 0.40159 1.00000
Ni27 Ni 0.04467 0.21688 0.09841 1.00000
Ni28 Ni 0.37344 0.82511 0.73699 1.00000
Ni29 Ni 0.23103 0.60595 0.36500 1.00000
Ni30 Ni 0.54467 0.21688 0.40159 1.00000
Ni31 Ni 0.45633 0.97699 0.09603 1.00000
Ni32 Ni 0.45533 0.71688 0.09841 1.00000
Ni33 Ni 0.45633 0.52301 0.59603 1.00000
Ni34 Ni 0.33838 0.28276 0.62734 1.00000
Ni35 Ni 0.40824 0.64836 0.84962 1.00000
Ni36 Ni 0.82328 0.00771 0.86905 1.00000
Ni37 Ni 0.07922 0.88664 0.01510 1.00000
Ni38 Ni 0.87344 0.67489 0.26301 1.00000
Ni39 Ni 0.54367 0.02301 0.90397 1.00000
Ni40 Ni 0.16162 0.71724 0.12734 1.00000
Ni41 Ni 0.12114 0.96364 0.72698 1.00000
Ni42 Ni 0.32328 0.00771 0.63095 1.00000
Ni43 Ni 0.87886 0.03636 0.27302 1.00000
Ni44 Ni 0.91818 0.66758 0.03193 1.00000
Ni45 Ni 0.58182 0.16758 0.03193 1.00000
Ni46 Ni 0.54467 0.28312 0.90159 1.00000
Ni47 Ni 0.12656 0.32511 0.73699 1.00000
Ni48 Ni 0.62114 0.53636 0.27302 1.00000
Ni49 Ni 0.08182 0.16758 0.46807 1.00000
Ni50 Ni 0.76897 0.10595 0.13500 1.00000
Ni51 Ni 0.67672 0.99229 0.36905 1.00000
Ni52 Ni 0.37344 0.67489 0.23699 1.00000
Ni53 Ni 0.95533 0.78312 0.90159 1.00000
Ni54 Ni 0.17672 0.99229 0.13095 1.00000
Ni55 Ni 0.33838 0.21724 0.12734 1.00000
Ni56 Ni 0.92078 0.11336 0.98490 1.00000
Ni57 Ni 0.54367 0.47699 0.40397 1.00000
Ni58 Ni 0.58182 0.33242 0.53193 1.00000
Ni59 Ni 0.90824 0.85164 0.15038 1.00000
Ni60 Ni 0.62656 0.32511 0.76301 1.00000
Ni61 Ni 0.42078 0.38664 0.01510 1.00000
Ni62 Ni 0.73103 0.89405 0.63500 1.00000
Ni63 Ni 0.45533 0.78312 0.59841 1.00000
Ni64 Ni 0.92078 0.38664 0.48490 1.00000
Ni65 Ni 0.87344 0.82511 0.76301 1.00000
Ni66 Ni 0.90824 0.64836 0.65038 1.00000
Ni67 Ni 0.57922 0.61336 0.98490 1.00000
Ni68 Ni 0.09176 0.35164 0.34962 1.00000
Ni69 Ni 0.95633 0.97699 0.40397 1.00000
Ni70 Ni 0.87886 0.46364 0.77302 1.00000
Ni71 Ni 0.82328 0.49229 0.36905 1.00000
Ni72 Ni 0.73103 0.60595 0.13500 1.00000
Ni73 Ni 0.95633 0.52301 0.90397 1.00000
Ni74 Ni 0.42078 0.11336 0.51510 1.00000
Ni75 Ni 0.83838 0.21724 0.37266 1.00000
Ni76 Ni 0.59176 0.35164 0.15038 1.00000
Ni77 Ni 0.04467 0.28312 0.59841 1.00000
Ni78 Ni 0.41818 0.83242 0.96807 1.00000
Ni79 Ni 0.12656 0.17489 0.23699 1.00000
Ni80 Ni 0.26897 0.39405 0.86500 1.00000
B1 B 0.66748 0.34935 0.33349 1.00000
B2 B 0.52352 0.56239 0.17662 1.00000
B3 B 0.04693 0.35960 0.84432 1.00000
B4 B 0.78667 0.85076 0.43914 1.00000
B5 B 0.03933 0.98319 0.91788 1.00000
B6 B 0.97648 0.06239 0.17662 1.00000
B7 B 0.16748 0.34935 0.16651 1.00000
B8 B 0.03933 0.51681 0.41788 1.00000
B9 B 0.54693 0.35960 0.65568 1.00000
B10 B 0.21333 0.35076 0.06086 1.00000
B11 B 0.16748 0.15065 0.66651 1.00000
B12 B 0.78667 0.64924 0.93914 1.00000
B13 B 0.53933 0.98319 0.58212 1.00000
B14 B 0.21333 0.14924 0.56086 1.00000
B15 B 0.66748 0.15065 0.83349 1.00000
B16 B 0.95307 0.85960 0.65568 1.00000
B17 B 0.02352 0.93761 0.82338 1.00000
B18 B 0.83252 0.84935 0.33349 1.00000
B19 B 0.45307 0.85960 0.84432 1.00000
B20 B 0.46067 0.01681 0.41788 1.00000
B21 B 0.71333 0.35076 0.43914 1.00000
B22 B 0.96067 0.48319 0.58212 1.00000
B23 B 0.33252 0.84935 0.16651 1.00000
B24 B 0.95307 0.64040 0.15568 1.00000
B25 B 0.47648 0.06239 0.32338 1.00000
B26 B 0.46067 0.48319 0.91788 1.00000
B27 B 0.28667 0.85076 0.06086 1.00000
B28 B 0.83252 0.65065 0.83349 1.00000
B29 B 0.04693 0.14040 0.34432 1.00000
B30 B 0.54693 0.14040 0.15568 1.00000
B31 B 0.47648 0.43761 0.82338 1.00000
B32 B 0.53933 0.51681 0.08212 1.00000
B33 B 0.52352 0.93761 0.67662 1.00000
B34 B 0.96067 0.01681 0.08212 1.00000
B35 B 0.97648 0.43761 0.67662 1.00000
B36 B 0.45307 0.64040 0.34432 1.00000
B37 B 0.28667 0.64924 0.56086 1.00000
B38 B 0.33252 0.65065 0.66651 1.00000
B39 B 0.02352 0.56239 0.32338 1.00000
B40 B 0.71333 0.14924 0.93914 1.00000
