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HEAS Data Platform · Materials Science Database

Er8Ni4Bi

Alexandria ALEX

Alex-ID: agm097429272 · Space group: Pm (#6)

Basic Information

Formula
Er8Ni4Bi
Alex-ID
agm097429272
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
319.16
ų
Cell a
3.7030
Å
Cell b
9.5938
Å
Cell c
9.9500
Å
α angle
64.54
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ni4Bi
Er
8.00 · 61.5%
Ni
4.00 · 30.8%
Bi
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-67.2456
eV
Raw total energy
-67.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

Er3NiBi Er12Ni5Bi ErNi

Computed at

2025-06-17 07:04:53

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: agm097429272).

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 agm097429272
data_agm097429272
_cell_length_a     3.70304
_cell_length_b     9.59375
_cell_length_c     9.95001
_cell_angle_alpha  64.54113
_cell_angle_beta   90.00118
_cell_angle_gamma  90.01490
_cell_volume       319.15877
_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 0.73081 0.31300 0.25258 1.00000
  Er2 Er 0.23070 0.65428 0.20951 1.00000
  Er3 Er 0.23107 0.69644 0.58589 1.00000
  Er4 Er 0.73079 0.01847 0.60052 1.00000
  Er5 Er 0.73096 0.94359 0.26064 1.00000
  Er6 Er 0.23101 0.35790 0.54880 1.00000
  Er7 Er 0.73114 0.32481 0.88531 1.00000
  Er8 Er 0.73129 0.66930 0.90979 1.00000
  Ni1 Ni 0.73005 0.86429 0.03536 1.00000
  Ni2 Ni 0.23059 0.44707 0.01947 1.00000
  Ni3 Ni 0.73050 0.59806 0.44040 1.00000
  Ni4 Ni 0.23043 0.06347 0.38838 1.00000
  Bi1 Bi 0.23065 0.04931 0.86335 1.00000
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