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YErTm5

Alexandria ALEX

Alex-ID: agm005756412 · Space group: Imma (#74)

Basic Information

Formula
YErTm5
Alex-ID
agm005756412
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
441.94
ų
Cell a
7.0206
Å
Cell b
8.6743
Å
Cell c
8.6743
Å
α angle
80.52
°
β angle
66.16
°
γ angle
66.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErTm5
Y
2.00 · 14.3%
Er
2.00 · 14.3%
Tm
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-64.2535
eV
Raw total energy
-64.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
19.9818
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_468_spg74

Decomposition

ErTm5 Y5Tm Y5Er

Computed at

2023-07-15 09:55:16.750634

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: agm005756412).

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 agm005756412
data_agm005756412
_cell_length_a     7.02056
_cell_length_b     8.67431
_cell_length_c     8.67431
_cell_angle_alpha  80.52222
_cell_angle_beta   66.15737
_cell_angle_gamma  66.15737
_cell_volume       441.93681
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.75000 0.28641 0.71359 1.00000
  Er2 Er 0.25000 0.71359 0.28641 1.00000
  Tm1 Tm 0.46582 0.28353 0.28446 1.00000
  Tm2 Tm 0.74945 0.50002 0.00001 1.00000
  Tm3 Tm 0.96582 0.28446 0.28353 1.00000
  Tm4 Tm 0.75000 0.71492 0.28508 1.00000
  Tm5 Tm 0.75055 0.99999 0.49998 1.00000
  Tm6 Tm 0.24945 0.00001 0.50002 1.00000
  Tm7 Tm 0.25000 0.28508 0.71492 1.00000
  Tm8 Tm 0.03418 0.71554 0.71647 1.00000
  Tm9 Tm 0.25055 0.49998 0.99999 1.00000
  Tm10 Tm 0.53418 0.71647 0.71554 1.00000
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