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Er7Tm12Sc

Alexandria ALEX

Alex-ID: agm005778716 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er7Tm12Sc
Alex-ID
agm005778716
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
634.21
ų
Cell a
6.5329
Å
Cell b
10.8092
Å
Cell c
10.8092
Å
α angle
63.95
°
β angle
78.38
°
γ angle
101.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Tm12Sc
Er
7.00 · 35.0%
Tm
12.00 · 60.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.3387
eV/atom
Formation energy
0.3290
eV/atom
Corrected total energy
-85.3488
eV
Raw total energy
-85.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Er2Tm ErTm2 Sc

Computed at

2023-07-20 19:56:55.282034

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: agm005778716).

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 agm005778716
data_agm005778716
_cell_length_a     6.53288
_cell_length_b     10.80924
_cell_length_c     10.80924
_cell_angle_alpha  63.95227
_cell_angle_beta   78.37789
_cell_angle_gamma  101.62250
_cell_volume       634.20845
_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 0.81169 0.16702 0.13147 1.00000
  Er2 Er 0.05683 0.86853 0.29849 1.00000
  Er3 Er 0.35533 0.29849 0.83298 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.64467 0.70151 0.16702 1.00000
  Er6 Er 0.94317 0.13147 0.70151 1.00000
  Er7 Er 0.18831 0.83298 0.86853 1.00000
  Tm1 Tm 0.73620 0.48143 0.06374 1.00000
  Tm2 Tm 0.20006 0.93626 0.54517 1.00000
  Tm3 Tm 0.29898 0.21198 0.21156 1.00000
  Tm4 Tm 0.48946 0.78844 0.42354 1.00000
  Tm5 Tm 0.74523 0.54517 0.51857 1.00000
  Tm6 Tm 0.91300 0.42354 0.78802 1.00000
  Tm7 Tm 0.08700 0.57646 0.21198 1.00000
  Tm8 Tm 0.25477 0.45483 0.48143 1.00000
  Tm9 Tm 0.51054 0.21156 0.57646 1.00000
  Tm10 Tm 0.70102 0.78802 0.78844 1.00000
  Tm11 Tm 0.79994 0.06374 0.45483 1.00000
  Tm12 Tm 0.26380 0.51857 0.93626 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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