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HEAS Data Platform · Materials Science Database

Er4CuBi

Alexandria ALEX

Alex-ID: agm005867572 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Er4CuBi
Alex-ID
agm005867572
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
651.92
ų
Cell a
9.7328
Å
Cell b
9.7328
Å
Cell c
9.7328
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4CuBi
Er
16.00 · 66.7%
Cu
4.00 · 16.7%
Bi
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.3189
eV/atom
Corrected total energy
-112.8218
eV
Raw total energy
-112.8218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6304
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Er5Cu2Bi Er5Bi3 Er

Computed at

2023-07-28 04:22:38.032807

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: agm005867572).

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 agm005867572
data_agm005867572
_cell_length_a     9.73278
_cell_length_b     9.73278
_cell_length_c     9.73278
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       651.92287
_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 0.35072 0.35072 0.35072 1.00000
  Er2 Er 0.94785 0.35072 0.35072 1.00000
  Er3 Er 0.35072 0.94785 0.35072 1.00000
  Er4 Er 0.35072 0.35072 0.94785 1.00000
  Er5 Er 0.56320 0.56320 0.93680 1.00000
  Er6 Er 0.93680 0.93679 0.56320 1.00000
  Er7 Er 0.56320 0.93680 0.56320 1.00000
  Er8 Er 0.93680 0.56320 0.93679 1.00000
  Er9 Er 0.93680 0.56320 0.56320 1.00000
  Er10 Er 0.56320 0.93680 0.93680 1.00000
  Er11 Er 0.18467 0.18467 0.81533 1.00000
  Er12 Er 0.81533 0.81533 0.18467 1.00000
  Er13 Er 0.18467 0.81533 0.18467 1.00000
  Er14 Er 0.81533 0.18467 0.81533 1.00000
  Er15 Er 0.81533 0.18467 0.18467 1.00000
  Er16 Er 0.18467 0.81533 0.81533 1.00000
  Cu1 Cu 0.14357 0.14356 0.14356 1.00000
  Cu2 Cu 0.56931 0.14356 0.14356 1.00000
  Cu3 Cu 0.14357 0.56931 0.14356 1.00000
  Cu4 Cu 0.14357 0.14356 0.56931 1.00000
  Bi1 Bi 0.59304 0.59304 0.59304 1.00000
  Bi2 Bi 0.22088 0.59304 0.59304 1.00000
  Bi3 Bi 0.59304 0.22088 0.59304 1.00000
  Bi4 Bi 0.59304 0.59304 0.22088 1.00000
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