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Ac8ErNi4

Alexandria ALEX

Alex-ID: agm097299231 · Space group: Cm (#8)

Basic Information

Formula
Ac8ErNi4
Alex-ID
agm097299231
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
435.04
ų
Cell a
4.0033
Å
Cell b
11.0835
Å
Cell c
11.5075
Å
α angle
60.60
°
β angle
90.07
°
γ angle
79.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8ErNi4
Ac
8.00 · 61.5%
Er
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.1195
eV/atom
Corrected total energy
-62.1188
eV
Raw total energy
-62.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Ac2Ni ErNi Ac

Computed at

2025-06-22 15:37:56

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: agm097299231).

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 agm097299231
data_agm097299231
_cell_length_a     4.00332
_cell_length_b     11.08353
_cell_length_c     11.50749
_cell_angle_alpha  60.60347
_cell_angle_beta   90.06600
_cell_angle_gamma  79.54679
_cell_volume       435.04065
_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
  Ac1 Ac 0.20597 0.20993 0.33843 1.00000
  Ac2 Ac 0.02216 0.57100 0.01489 1.00000
  Ac3 Ac 0.51039 0.59287 0.67958 1.00000
  Ac4 Ac 0.17739 0.25496 0.66213 1.00000
  Ac5 Ac 0.86980 0.87654 0.31490 1.00000
  Ac6 Ac 0.53660 0.53988 0.32622 1.00000
  Ac7 Ac 0.19557 0.22273 0.00072 1.00000
  Ac8 Ac 0.84468 0.92946 0.67622 1.00000
  Er1 Er 0.35894 0.89825 0.98744 1.00000
  Ni1 Ni 0.75898 0.09550 0.88386 1.00000
  Ni2 Ni 0.63752 0.34179 0.11617 1.00000
  Ni3 Ni 0.02581 0.56287 0.50322 1.00000
  Ni4 Ni 0.35618 0.90422 0.49625 1.00000
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