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Y4Er3Tm

Alexandria ALEX

Alex-ID: agm014277015 · Space group: C2/m (#12)

Basic Information

Formula
Y4Er3Tm
Alex-ID
agm014277015
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.13
ų
Cell a
11.9772
Å
Cell b
11.9772
Å
Cell c
6.1515
Å
α angle
75.13
°
β angle
104.87
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Er3Tm
Y
4.00 · 50.0%
Er
3.00 · 37.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-43.9638
eV
Raw total energy
-43.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
10.7787
Total magnetisation
-0.0084
μB

Additional Information

Prototype ID

AB3C4_418_spg12

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2025-07-01 14:11:45

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: agm014277015).

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 agm014277015
data_agm014277015
_cell_length_a     11.97723
_cell_length_b     11.97723
_cell_length_c     6.15148
_cell_angle_alpha  75.13482
_cell_angle_beta   104.86518
_cell_angle_gamma  162.93271
_cell_volume       250.12896
_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 0.12417 0.87583 0.45952 1.00000
  Y2 Y 0.87583 0.12417 0.54048 1.00000
  Y3 Y 0.24917 0.75083 0.24776 1.00000
  Y4 Y 0.75083 0.24917 0.75224 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.37631 0.62369 0.04180 1.00000
  Er3 Er 0.62369 0.37631 0.95820 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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