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HEAS Data Platform · Materials Science Database

Eu3Ni7B2

Alexandria ALEX

Alex-ID: agm078302530 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Eu3Ni7B2
Alex-ID
agm078302530
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
337.15
ų
Cell a
5.1865
Å
Cell b
5.1865
Å
Cell c
14.4727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu3Ni7B2
Eu
6.00 · 25.0%
Ni
14.00 · 58.3%
B
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3131
eV/atom
Corrected total energy
-176.8445
eV
Raw total energy
-176.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
45.2065
Total magnetisation
41.8684
μB

Additional Information

Prototype ID

A2B3C7_29_spg194

Decomposition

Eu3Ni7B2

Computed at

2025-03-10 15:35:07

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: agm078302530).

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 agm078302530
data_agm078302530
_cell_length_a     5.18647
_cell_length_b     5.18647
_cell_length_c     14.47275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.15214
_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
  Eu1 Eu 0.33333 0.66667 0.03289 1.00000
  Eu2 Eu 0.66667 0.33333 0.96711 1.00000
  Eu3 Eu 0.66667 0.33333 0.53289 1.00000
  Eu4 Eu 0.33333 0.66667 0.46711 1.00000
  Eu5 Eu 0.33333 0.66667 0.25000 1.00000
  Eu6 Eu 0.66667 0.33333 0.75000 1.00000
  Ni1 Ni 0.16440 0.32880 0.65381 1.00000
  Ni2 Ni 0.83560 0.67120 0.34619 1.00000
  Ni3 Ni 0.83560 0.16440 0.15381 1.00000
  Ni4 Ni 0.16440 0.83560 0.84619 1.00000
  Ni5 Ni 0.67120 0.83560 0.65381 1.00000
  Ni6 Ni 0.32880 0.16440 0.34619 1.00000
  Ni7 Ni 0.83560 0.67120 0.15381 1.00000
  Ni8 Ni 0.16440 0.32880 0.84619 1.00000
  Ni9 Ni 0.16440 0.83560 0.65381 1.00000
  Ni10 Ni 0.83560 0.16440 0.34619 1.00000
  Ni11 Ni 0.32880 0.16440 0.15381 1.00000
  Ni12 Ni 0.67120 0.83560 0.84619 1.00000
  Ni13 Ni 0.00000 0.00000 0.00000 1.00000
  Ni14 Ni 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.25000 1.00000
  B2 B 0.00000 0.00000 0.75000 1.00000
  B3 B 0.33333 0.66667 0.75000 1.00000
  B4 B 0.66667 0.33333 0.25000 1.00000
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