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HEAS Data Platform · Materials Science Database

Er3Ni7W2

Alexandria ALEX

Alex-ID: agm101899401 · Space group: R-3m (#166)

Basic Information

Formula
Er3Ni7W2
Alex-ID
agm101899401
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.33
ų
Cell a
8.8054
Å
Cell b
8.8054
Å
Cell c
8.8054
Å
α angle
33.41
°
β angle
33.41
°
γ angle
33.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ni7W2
Er
3.00 · 25.0%
Ni
7.00 · 58.3%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.2689
eV/atom
Corrected total energy
-83.3091
eV
Raw total energy
-83.3091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

ErNi2 ErNi3 W

Computed at

2025-05-17 06:02:12

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: agm101899401).

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 agm101899401
data_agm101899401
_cell_length_a     8.80542
_cell_length_b     8.80542
_cell_length_c     8.80542
_cell_angle_alpha  33.40927
_cell_angle_beta   33.40927
_cell_angle_gamma  33.40927
_cell_volume       184.32532
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.86211 0.86211 0.86211 1.00000
  Er3 Er 0.13789 0.13789 0.13789 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.41600 0.41600 0.91495 1.00000
  Ni3 Ni 0.91495 0.41600 0.41600 1.00000
  Ni4 Ni 0.41600 0.91495 0.41600 1.00000
  Ni5 Ni 0.58400 0.58400 0.08505 1.00000
  Ni6 Ni 0.58400 0.08505 0.58400 1.00000
  Ni7 Ni 0.08505 0.58400 0.58400 1.00000
  W1 W 0.66691 0.66691 0.66691 1.00000
  W2 W 0.33309 0.33309 0.33309 1.00000
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