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Er6Tm2Ag

Alexandria ALEX

Alex-ID: agm003494556 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Er6Tm2Ag
Alex-ID
agm003494556
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
520.95
ų
Cell a
5.2465
Å
Cell b
9.9623
Å
Cell c
9.9670
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tm2Ag
Er
12.00 · 66.7%
Tm
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-77.8294
eV
Raw total energy
-77.8294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.0972
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

ErTm5Ag6 Er5Tm

Computed at

2022-02-23 11:26:21.007552

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: agm003494556).

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 agm003494556
data_agm003494556
_cell_length_a     5.24651
_cell_length_b     9.96232
_cell_length_c     9.96695
_cell_angle_alpha  89.99817
_cell_angle_beta   90.01002
_cell_angle_gamma  90.00007
_cell_volume       520.94692
_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 0.99994 0.03831 0.17878 1.00000
  Er2 Er 0.99981 0.67877 0.53911 1.00000
  Er3 Er 0.99989 0.62477 0.87569 1.00000
  Er4 Er 0.50011 0.12478 0.62430 1.00000
  Er5 Er 0.50020 0.17879 0.96092 1.00000
  Er6 Er 0.50006 0.53828 0.32121 1.00000
  Er7 Er 0.00006 0.96169 0.82122 1.00000
  Er8 Er 0.00019 0.32123 0.46089 1.00000
  Er9 Er 0.00011 0.37523 0.12431 1.00000
  Er10 Er 0.49989 0.87522 0.37570 1.00000
  Er11 Er 0.49980 0.82121 0.03908 1.00000
  Er12 Er 0.49994 0.46172 0.67879 1.00000
  Tm1 Tm 0.00011 0.28842 0.78752 1.00000
  Tm2 Tm 0.49989 0.78832 0.71249 1.00000
  Tm3 Tm 0.50011 0.21168 0.28751 1.00000
  Tm4 Tm 0.99989 0.71158 0.21248 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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