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Er3Tm4Sc

Alexandria ALEX

Alex-ID: agm005909415 · Space group: I4/mcm (#140)

Basic Information

Formula
Er3Tm4Sc
Alex-ID
agm005909415
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
469.97
ų
Cell a
8.7407
Å
Cell b
8.7407
Å
Cell c
8.7201
Å
α angle
120.08
°
β angle
120.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm4Sc
Sc
2.00 · 12.5%
Tm
8.00 · 50.0%
Er
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-74.3333
eV
Raw total energy
-74.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
17.5276
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_74_spg140

Decomposition

Er2Tm ErTm2 Sc

Computed at

2023-10-05 06:35:10.839356

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: agm005909415).

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 agm005909415
data_agm005909415
_cell_length_a     8.74072
_cell_length_b     8.74072
_cell_length_c     8.72014
_cell_angle_alpha  120.07812
_cell_angle_beta   120.07812
_cell_angle_gamma  90.00000
_cell_volume       469.97451
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.48757 0.98757 0.67396 1.00000
  Tm2 Tm 0.18639 0.68639 0.67396 1.00000
  Tm3 Tm 0.68639 0.48757 0.67396 1.00000
  Tm4 Tm 0.98757 0.18639 0.67396 1.00000
  Tm5 Tm 0.51243 0.01243 0.32604 1.00000
  Tm6 Tm 0.81361 0.31361 0.32604 1.00000
  Tm7 Tm 0.31361 0.51243 0.32604 1.00000
  Tm8 Tm 0.01243 0.81361 0.32604 1.00000
  Er1 Er 0.75000 0.75000 0.50000 1.00000
  Er2 Er 0.25000 0.25000 0.50000 1.00000
  Er3 Er 0.85356 0.35356 0.00000 1.00000
  Er4 Er 0.14644 0.64644 1.00000 1.00000
  Er5 Er 0.64644 0.85356 1.00000 1.00000
  Er6 Er 0.35356 0.14644 0.00000 1.00000
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