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YEr4Tm

Alexandria ALEX

Alex-ID: agm018683073 · Space group: Cmcm (#63)

Basic Information

Formula
YEr4Tm
Alex-ID
agm018683073
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
367.41
ų
Cell a
9.3360
Å
Cell b
9.3360
Å
Cell c
11.3523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr4Tm
Y
2.00 · 16.7%
Er
8.00 · 66.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-58.3214
eV
Raw total energy
-58.3214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.2385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4226_spg63

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2025-03-09 09:57:14

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: agm018683073).

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 agm018683073
data_agm018683073
_cell_length_a     9.33603
_cell_length_b     9.33603
_cell_length_c     11.35225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.20294
_cell_volume       367.41380
_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 0.55483 0.44517 0.25000 1.00000
  Y2 Y 0.44517 0.55483 0.75000 1.00000
  Er1 Er 0.22218 0.77782 0.25000 1.00000
  Er2 Er 0.77782 0.22218 0.75000 1.00000
  Er3 Er 0.33318 0.66682 0.00034 1.00000
  Er4 Er 0.66682 0.33318 0.99966 1.00000
  Er5 Er 0.66682 0.33318 0.50034 1.00000
  Er6 Er 0.33318 0.66682 0.49966 1.00000
  Er7 Er 0.88773 0.11227 0.25000 1.00000
  Er8 Er 0.11227 0.88773 0.75000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
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