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Er6MgTc2

Alexandria ALEX

Alex-ID: agm005705582 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er6MgTc2
Alex-ID
agm005705582
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
467.72
ų
Cell a
8.4842
Å
Cell b
8.4842
Å
Cell c
8.4842
Å
α angle
104.72
°
β angle
111.86
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6MgTc2
Er
12.00 · 66.7%
Mg
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.0819
eV/atom
Corrected total energy
-100.8818
eV
Raw total energy
-100.8818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
20.5314
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Er6Mg5Tc Er3Tc ErTc2

Computed at

2023-07-08 17:41:28.931307

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: agm005705582).

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 agm005705582
data_agm005705582
_cell_length_a     8.48419
_cell_length_b     8.48419
_cell_length_c     8.48419
_cell_angle_alpha  104.71804
_cell_angle_beta   111.85879
_cell_angle_gamma  111.93887
_cell_volume       467.71977
_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 0.52691 0.71722 0.80969 1.00000
  Er2 Er 0.47309 0.28278 0.19031 1.00000
  Er3 Er 0.09247 0.28278 0.80969 1.00000
  Er4 Er 0.90753 0.71722 0.19031 1.00000
  Er5 Er 0.78634 0.76409 0.55044 1.00000
  Er6 Er 0.21366 0.23591 0.44956 1.00000
  Er7 Er 0.21365 0.76409 0.97775 1.00000
  Er8 Er 0.78635 0.23591 0.02225 1.00000
  Er9 Er 0.70352 0.38892 0.68539 1.00000
  Er10 Er 0.29648 0.61108 0.31461 1.00000
  Er11 Er 0.29648 0.98187 0.68539 1.00000
  Er12 Er 0.70352 0.01813 0.31461 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38467 0.88467 1.00000
  Tc2 Tc 0.50000 0.61533 0.11533 1.00000
  Tc3 Tc 0.63236 0.00000 0.63236 1.00000
  Tc4 Tc 0.36764 1.00000 0.36764 1.00000
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