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Sr(NiB)2

Alexandria ALEX

Alex-ID: agm005239488 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sr(NiB)2
Alex-ID
agm005239488
Elements
3
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
285.63
ų
Cell a
3.6610
Å
Cell b
7.7951
Å
Cell c
10.5593
Å
α angle
71.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(NiB)2
Sr
4.00 · 20.0%
Ni
8.00 · 40.0%
B
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
-0.0770
eV/atom
Corrected total energy
-107.9884
eV
Raw total energy
-107.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.6461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3930_spg10

Decomposition

Sr2(Ni3B2)3 Sr SrB6

Computed at

2023-05-08 01:40:57.868395

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: agm005239488).

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 agm005239488
data_agm005239488
_cell_length_a     3.66100
_cell_length_b     7.79512
_cell_length_c     10.55928
_cell_angle_alpha  71.41495
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.62557
_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
  Sr1 Sr 0.50000 0.85963 0.84338 1.00000
  Sr2 Sr 0.50000 0.14037 0.15662 1.00000
  Sr3 Sr 0.00000 0.69854 0.37216 1.00000
  Sr4 Sr 0.00000 0.30146 0.62784 1.00000
  Ni1 Ni 0.50000 0.55987 0.71010 1.00000
  Ni2 Ni 0.50000 0.44013 0.28990 1.00000
  Ni3 Ni 0.00000 0.85065 0.08553 1.00000
  Ni4 Ni 0.00000 0.14935 0.91447 1.00000
  Ni5 Ni 0.50000 0.15942 0.45125 1.00000
  Ni6 Ni 0.50000 0.84058 0.54875 1.00000
  Ni7 Ni 0.00000 0.47134 0.85725 1.00000
  Ni8 Ni 0.00000 0.52866 0.14275 1.00000
  B1 B 0.50000 0.46289 0.93618 1.00000
  B2 B 0.50000 0.53711 0.06382 1.00000
  B3 B 0.00000 0.07824 0.42563 1.00000
  B4 B 0.00000 0.92176 0.57437 1.00000
  B5 B 0.50000 0.29773 0.86408 1.00000
  B6 B 0.50000 0.70227 0.13592 1.00000
  B7 B 0.00000 0.30561 0.33452 1.00000
  B8 B 0.00000 0.69439 0.66548 1.00000
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