Navigation

HEAS Data Platform · Materials Science Database

Er6Mg5Bi

Alexandria ALEX

Alex-ID: agm006113954 · Space group: Cmmm (#65)

Basic Information

Formula
Er6Mg5Bi
Alex-ID
agm006113954
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.50
ų
Cell a
5.3685
Å
Cell b
7.3955
Å
Cell c
8.5070
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Mg5Bi
Mg
5.00 · 41.7%
Bi
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.1739
eV/atom
Corrected total energy
-41.3176
eV
Raw total energy
-41.3176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6739
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er5Bi3 ErMg3 ErMg

Computed at

2023-08-31 11:54:22.563612

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: agm006113954).

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 agm006113954
data_agm006113954
_cell_length_a     5.36854
_cell_length_b     7.39551
_cell_length_c     8.50704
_cell_angle_alpha  90.00071
_cell_angle_beta   71.60687
_cell_angle_gamma  90.00226
_cell_volume       320.50104
_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
  Mg1 Mg 0.66334 0.50000 0.67332 1.00000
  Mg2 Mg 0.32599 0.00000 0.34802 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67401 1.00000 0.65198 1.00000
  Mg5 Mg 0.33666 0.50000 0.32668 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83056 0.74268 0.33887 1.00000
  Er2 Er 0.83057 0.25732 0.33887 1.00000
  Er3 Er 0.50000 0.25272 0.00000 1.00000
  Er4 Er 0.50000 0.74728 1.00000 1.00000
  Er5 Er 0.16943 0.74268 0.66113 1.00000
  Er6 Er 0.16944 0.25732 0.66113 1.00000
Get direct link