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Y4ErTmSc2

Alexandria ALEX

Alex-ID: agm004855463 · Space group: P4/mmm (#123)

Basic Information

Formula
Y4ErTmSc2
Alex-ID
agm004855463
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
237.88
ų
Cell a
4.9385
Å
Cell b
4.9401
Å
Cell c
10.9301
Å
α angle
63.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErTmSc2
Y
4.00 · 50.0%
Er
1.00 · 12.5%
Tm
1.00 · 12.5%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-47.1576
eV
Raw total energy
-47.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.3331
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

ErTm5 Y5Er Sc

Computed at

2023-02-08 00:24:14.427604

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: agm004855463).

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 agm004855463
data_agm004855463
_cell_length_a     4.93850
_cell_length_b     4.94012
_cell_length_c     10.93005
_cell_angle_alpha  63.13608
_cell_angle_beta   90.00051
_cell_angle_gamma  89.99965
_cell_volume       237.88089
_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
  Y1 Y 0.00001 0.75030 0.74967 1.00000
  Y2 Y 0.99999 0.24970 0.25033 1.00000
  Y3 Y 0.50001 0.74947 0.25055 1.00000
  Y4 Y 0.49999 0.25053 0.74945 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
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