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Er(BeCu2)4

Alexandria ALEX

Alex-ID: agm097435273 · Space group: P1 (#1)

Basic Information

Formula
Er(BeCu2)4
Alex-ID
agm097435273
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.81
ų
Cell a
4.0560
Å
Cell b
6.0382
Å
Cell c
6.6778
Å
α angle
101.10
°
β angle
89.12
°
γ angle
82.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(BeCu2)4
Er
1.00 · 7.7%
Be
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.0082
eV/atom
Corrected total energy
-52.8544
eV
Raw total energy
-52.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1495_spg1

Decomposition

Er2Cu7 Be2Cu Cu

Computed at

2025-06-20 18:40:51

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: agm097435273).

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 agm097435273
data_agm097435273
_cell_length_a     4.05603
_cell_length_b     6.03820
_cell_length_c     6.67777
_cell_angle_alpha  101.10155
_cell_angle_beta   89.11544
_cell_angle_gamma  82.09723
_cell_volume       158.81377
_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 0.54577 0.84789 0.80952 1.00000
  Be1 Be 0.04992 0.33929 0.30833 1.00000
  Be2 Be 0.92597 0.11960 0.56788 1.00000
  Be3 Be 0.11320 0.57021 0.03870 1.00000
  Be4 Be 0.06834 0.45653 0.66623 1.00000
  Cu1 Cu 0.45037 0.04115 0.43263 1.00000
  Cu2 Cu 0.04812 0.20710 0.92165 1.00000
  Cu3 Cu 0.58946 0.66397 0.18999 1.00000
  Cu4 Cu 0.56860 0.45864 0.48465 1.00000
  Cu5 Cu 0.53612 0.24141 0.13861 1.00000
  Cu6 Cu 0.54234 0.37518 0.81626 1.00000
  Cu7 Cu 0.01884 0.95162 0.17489 1.00000
  Cu8 Cu 0.04296 0.72741 0.45065 1.00000
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