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Er8Tm4Mg

Alexandria ALEX

Alex-ID: agm006089618 · Space group: R-3m (#166)

Basic Information

Formula
Er8Tm4Mg
Alex-ID
agm006089618
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.99
ų
Cell a
7.0168
Å
Cell b
7.0168
Å
Cell c
10.3044
Å
α angle
90.00
°
β angle
109.91
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Tm4Mg
Er
8.00 · 61.5%
Tm
4.00 · 30.8%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2271
eV/atom
Formation energy
0.2063
eV/atom
Corrected total energy
-53.3014
eV
Raw total energy
-53.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
17.0023
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Er2Tm ErTm2 Er2Mg

Computed at

2023-08-30 14:49:59.367815

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: agm006089618).

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 agm006089618
data_agm006089618
_cell_length_a     7.01679
_cell_length_b     7.01679
_cell_length_c     10.30436
_cell_angle_alpha  89.99992
_cell_angle_beta   109.90587
_cell_angle_gamma  120.00005
_cell_volume       403.98843
_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 0.57669 0.78834 0.36504 1.00000
  Er2 Er 0.42331 0.21166 0.63496 1.00000
  Er3 Er 0.50802 0.25401 0.28714 1.00000
  Er4 Er 0.96687 0.22088 0.71286 1.00000
  Er5 Er 0.49198 0.74599 0.71286 1.00000
  Er6 Er 0.96687 0.74600 0.71286 1.00000
  Er7 Er 0.03313 0.25400 0.28714 1.00000
  Er8 Er 0.03313 0.77912 0.28714 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
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