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HEAS Data Platform · Materials Science Database

Er3Mg3Tl2Co

Alexandria ALEX

Alex-ID: agm034186850 · Space group: P-62m (#189)

Basic Information

Formula
Er3Mg3Tl2Co
Alex-ID
agm034186850
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
211.78
ų
Cell a
7.5871
Å
Cell b
7.5871
Å
Cell c
4.2481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Mg3Tl2Co
Er
3.00 · 33.3%
Mg
3.00 · 33.3%
Tl
2.00 · 22.2%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-32.1454
eV
Raw total energy
-32.1454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4480
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

ErMgCo ErMgTl

Computed at

2025-02-05 13:34:50

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: agm034186850).

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 agm034186850
data_agm034186850
_cell_length_a     7.58714
_cell_length_b     7.58714
_cell_length_c     4.24812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.77981
_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 0.61592 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.61592 0.00000 1.00000
  Er3 Er 0.38408 0.38408 0.00000 1.00000
  Mg1 Mg 0.76864 0.76864 0.50000 1.00000
  Mg2 Mg 0.00000 0.23136 0.50000 1.00000
  Mg3 Mg 0.23136 0.00000 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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