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YEr5Tm7

Alexandria ALEX

Alex-ID: agm006084792 · Space group: Imm2 (#44)

Basic Information

Formula
YEr5Tm7
Alex-ID
agm006084792
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
413.99
ų
Cell a
6.6132
Å
Cell b
8.5771
Å
Cell c
8.5771
Å
α angle
79.86
°
β angle
67.32
°
γ angle
67.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr5Tm7
Y
1.00 · 7.7%
Er
5.00 · 38.5%
Tm
7.00 · 53.8%

Energy & Stability

Energy above hull
0.2685
eV/atom
Formation energy
0.2588
eV/atom
Corrected total energy
-57.2141
eV
Raw total energy
-57.2141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.7971
Total magnetisation
-0.0053
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2023-08-09 14:36:56.611068

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: agm006084792).

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 agm006084792
data_agm006084792
_cell_length_a     6.61324
_cell_length_b     8.57707
_cell_length_c     8.57707
_cell_angle_alpha  79.86341
_cell_angle_beta   67.32404
_cell_angle_gamma  67.32403
_cell_volume       413.98847
_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 0.96600 0.03400 0.03400 1.00000
  Er1 Er 0.53588 0.00384 0.45899 1.00000
  Er2 Er 0.00128 0.00384 0.45899 1.00000
  Er3 Er 0.53588 0.45899 0.00384 1.00000
  Er4 Er 0.00128 0.45899 0.00384 1.00000
  Er5 Er 0.76256 0.73744 0.73744 1.00000
  Tm1 Tm 0.58116 0.41884 0.41884 1.00000
  Tm2 Tm 0.27669 0.72331 0.72331 1.00000
  Tm3 Tm 0.01798 0.31500 0.64904 1.00000
  Tm4 Tm 0.01798 0.64904 0.31500 1.00000
  Tm5 Tm 0.26999 0.23001 0.23001 1.00000
  Tm6 Tm 0.51666 0.80964 0.15705 1.00000
  Tm7 Tm 0.51666 0.15705 0.80964 1.00000
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