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ErTm14Sc

Alexandria ALEX

Alex-ID: agm005776561 · Space group: P4/mmm (#123)

Basic Information

Formula
ErTm14Sc
Alex-ID
agm005776561
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
473.08
ų
Cell a
6.9448
Å
Cell b
6.9448
Å
Cell c
9.8089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm14Sc
Er
1.00 · 6.3%
Tm
14.00 · 87.5%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-73.0095
eV
Raw total energy
-73.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.3185
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

ErTm15 ErTm5 Sc

Computed at

2023-07-19 03:38:06.923922

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: agm005776561).

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 agm005776561
data_agm005776561
_cell_length_a     6.94477
_cell_length_b     6.94477
_cell_length_c     9.80890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99401
_cell_volume       473.08185
_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 0.87502 0.12498 0.00000 1.00000
  Tm1 Tm 0.37491 0.62509 0.50000 1.00000
  Tm2 Tm 0.87510 0.12490 0.50000 1.00000
  Tm3 Tm 0.87494 0.62496 0.00000 1.00000
  Tm4 Tm 0.87494 0.62492 0.50000 1.00000
  Tm5 Tm 0.37504 0.12506 0.00000 1.00000
  Tm6 Tm 0.37508 0.12506 0.50000 1.00000
  Tm7 Tm 0.62363 0.87363 0.75168 1.00000
  Tm8 Tm 0.62363 0.87363 0.24832 1.00000
  Tm9 Tm 0.12637 0.37637 0.75168 1.00000
  Tm10 Tm 0.12637 0.37637 0.24832 1.00000
  Tm11 Tm 0.12624 0.87376 0.75161 1.00000
  Tm12 Tm 0.12624 0.87376 0.24839 1.00000
  Tm13 Tm 0.62376 0.37624 0.75155 1.00000
  Tm14 Tm 0.62376 0.37624 0.24845 1.00000
  Sc1 Sc 0.37497 0.62503 0.00000 1.00000
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