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Er2Ni6BPt

Alexandria ALEX

Alex-ID: agm004925713 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2Ni6BPt
Alex-ID
agm004925713
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.25
ų
Cell a
5.2344
Å
Cell b
6.8648
Å
Cell c
6.8729
Å
α angle
44.85
°
β angle
67.39
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ni6BPt
Er
2.00 · 20.0%
Ni
6.00 · 60.0%
B
1.00 · 10.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-61.1617
eV
Raw total energy
-61.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

ErNi4B ErNi5 Er3Pt4 Er4BPt12

Computed at

2022-07-21 12:21:10.931931

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: agm004925713).

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 agm004925713
data_agm004925713
_cell_length_a     5.23443
_cell_length_b     6.86481
_cell_length_c     6.87295
_cell_angle_alpha  44.84743
_cell_angle_beta   67.38967
_cell_angle_gamma  89.87777
_cell_volume       146.25131
_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
  Er1 Er 0.78339 0.21852 0.43634 1.00000
  Er2 Er 0.21661 0.78148 0.56366 1.00000
  Ni1 Ni 0.23501 0.30427 0.53423 1.00000
  Ni2 Ni 0.69981 0.76707 0.06893 1.00000
  Ni3 Ni 0.23468 0.76792 0.07228 1.00000
  Ni4 Ni 0.76532 0.23208 0.92772 1.00000
  Ni5 Ni 0.30019 0.23293 0.93107 1.00000
  Ni6 Ni 0.76499 0.69573 0.46577 1.00000
  B1 B 1.00000 1.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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