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ErAlNi4

Alexandria ALEX

Alex-ID: agm003201151 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ErAlNi4
Alex-ID
agm003201151
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.13
ų
Cell a
4.8801
Å
Cell b
4.8801
Å
Cell c
4.0191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAlNi4
Er
1.00 · 16.7%
Al
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5312
eV/atom
Corrected total energy
-34.6310
eV
Raw total energy
-34.6310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
3.5428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_28_spg187

Decomposition

ErAlNi4

Computed at

2021-12-05 12:23:06.087492

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: agm003201151).

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 agm003201151
data_agm003201151
_cell_length_a     4.88013
_cell_length_b     4.88013
_cell_length_c     4.01906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.47801
_cell_volume       84.13496
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.16710 0.83290 0.00000 1.00000
  Ni2 Ni 0.83290 0.16710 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
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