Navigation

HEAS Data Platform · Materials Science Database

Er8BeNi4

Alexandria ALEX

Alex-ID: agm098010458 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Er8BeNi4
Alex-ID
agm098010458
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
293.11
ų
Cell a
3.6673
Å
Cell b
9.6198
Å
Cell c
10.4864
Å
α angle
127.60
°
β angle
90.02
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8BeNi4
Er
8.00 · 61.5%
Be
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.2313
eV/atom
Corrected total energy
-66.3711
eV
Raw total energy
-66.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
12.9840
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_951_spg8

Decomposition

ErBe13 Er3Ni ErNi

Computed at

2025-06-02 13:44:52

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: agm098010458).

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 agm098010458
data_agm098010458
_cell_length_a     3.66731
_cell_length_b     9.61979
_cell_length_c     10.48643
_cell_angle_alpha  127.60003
_cell_angle_beta   90.02093
_cell_angle_gamma  89.97691
_cell_volume       293.10601
_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 0.30843 0.76247 0.28960 1.00000
  Er2 Er 0.30762 0.30414 0.18706 1.00000
  Er3 Er 0.30739 0.23232 0.55486 1.00000
  Er4 Er 0.30809 0.03564 0.75461 1.00000
  Er5 Er 0.80787 0.97525 0.17467 1.00000
  Er6 Er 0.80890 0.66575 0.48819 1.00000
  Er7 Er 0.80738 0.62901 0.77485 1.00000
  Er8 Er 0.80793 0.42761 0.95246 1.00000
  Be1 Be 0.30764 0.90314 0.93322 1.00000
  Ni1 Ni 0.80744 0.03881 0.95169 1.00000
  Ni2 Ni 0.30724 0.68310 0.98794 1.00000
  Ni3 Ni 0.80608 0.34519 0.42326 1.00000
  Ni4 Ni 0.80799 0.99758 0.52758 1.00000
Get direct link