Navigation

HEAS Data Platform · Materials Science Database

Er3MgCu14

Alexandria ALEX

Alex-ID: agm022367147 · Space group: R3m (#160)

Basic Information

Formula
Er3MgCu14
Alex-ID
agm022367147
Elements
3
Sites
18
Space group
R3m (#160)
Crystal system
trigonal
Volume
271.02
ų
Cell a
12.4446
Å
Cell b
12.4446
Å
Cell c
12.4446
Å
α angle
23.59
°
β angle
23.59
°
γ angle
23.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3MgCu14
Er
3.00 · 16.7%
Mg
1.00 · 5.6%
Cu
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.1501
eV/atom
Corrected total energy
-76.2245
eV
Raw total energy
-76.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C14_2_spg160

Decomposition

Er2Cu7 ErMgCu4 Cu

Computed at

2024-12-05 13:40:08

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: agm022367147).

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 agm022367147
data_agm022367147
_cell_length_a     12.44461
_cell_length_b     12.44461
_cell_length_c     12.44461
_cell_angle_alpha  23.58761
_cell_angle_beta   23.58761
_cell_angle_gamma  23.58761
_cell_volume       271.02500
_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 0.05086 0.05086 0.05086 1.00000
  Er2 Er 0.94248 0.94248 0.94248 1.00000
  Er3 Er 0.15179 0.15179 0.15179 1.00000
  Mg1 Mg 0.85131 0.85131 0.85131 1.00000
  Cu1 Cu 0.10812 0.61280 0.61280 1.00000
  Cu2 Cu 0.61280 0.10812 0.61280 1.00000
  Cu3 Cu 0.61280 0.61280 0.10812 1.00000
  Cu4 Cu 0.88968 0.38900 0.38900 1.00000
  Cu5 Cu 0.38900 0.88968 0.38900 1.00000
  Cu6 Cu 0.38900 0.38900 0.88968 1.00000
  Cu7 Cu 0.38946 0.38946 0.38946 1.00000
  Cu8 Cu 0.61219 0.61219 0.61219 1.00000
  Cu9 Cu 0.27811 0.27811 0.27811 1.00000
  Cu10 Cu 0.72255 0.72255 0.72255 1.00000
  Cu11 Cu 0.50071 0.50071 0.50071 1.00000
  Cu12 Cu 0.49983 0.00130 0.49983 1.00000
  Cu13 Cu 0.49983 0.49983 0.00130 1.00000
  Cu14 Cu 0.00130 0.49983 0.49983 1.00000
Get direct link