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Er4TmMg6

Alexandria ALEX

Alex-ID: agm003663477 · Space group: P-6m2 (#187)

Basic Information

Formula
Er4TmMg6
Alex-ID
agm003663477
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
311.50
ų
Cell a
5.1769
Å
Cell b
8.3354
Å
Cell c
8.3354
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TmMg6
Er
4.00 · 36.4%
Tm
1.00 · 9.1%
Mg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3427
eV/atom
Formation energy
0.2759
eV/atom
Corrected total energy
-29.2554
eV
Raw total energy
-29.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7857
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

ErMg3 Er3TmMg4 ErMg

Computed at

2022-04-08 11:51:46.918446

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: agm003663477).

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 agm003663477
data_agm003663477
_cell_length_a     5.17689
_cell_length_b     8.33542
_cell_length_c     8.33542
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.49768
_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 0.50000 0.80487 0.60974 1.00000
  Er2 Er 0.50000 0.39026 0.19513 1.00000
  Er3 Er 0.50000 0.80487 0.19513 1.00000
  Er4 Er 0.00000 0.33333 0.66667 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.54567 0.09134 1.00000
  Mg2 Mg 0.50000 0.57416 0.78708 1.00000
  Mg3 Mg 0.00000 0.54567 0.45433 1.00000
  Mg4 Mg 0.00000 0.90866 0.45433 1.00000
  Mg5 Mg 0.50000 0.21292 0.78708 1.00000
  Mg6 Mg 0.50000 0.21292 0.42584 1.00000
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