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Y10Er4Tm

Alexandria ALEX

Alex-ID: agm005997994 · Space group: I4/m (#87)

Basic Information

Formula
Y10Er4Tm
Alex-ID
agm005997994
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
562.51
ų
Cell a
7.6619
Å
Cell b
9.3857
Å
Cell c
9.3857
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10Er4Tm
Y
10.00 · 66.7%
Er
4.00 · 26.7%
Tm
1.00 · 6.7%

Energy & Stability

Energy above hull
0.7338
eV/atom
Formation energy
0.7269
eV/atom
Corrected total energy
-76.4505
eV
Raw total energy
-76.4505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2191
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Er2Tm Y5Er

Computed at

2023-08-08 18:03:02.642326

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: agm005997994).

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 agm005997994
data_agm005997994
_cell_length_a     7.66195
_cell_length_b     9.38574
_cell_length_c     9.38574
_cell_angle_alpha  80.40965
_cell_angle_beta   65.91009
_cell_angle_gamma  65.91008
_cell_volume       562.50719
_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 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.65105 0.29963 0.89904 1.00000
  Y3 Y 0.04933 0.10096 0.29963 1.00000
  Y4 Y 0.44992 0.89904 0.70037 1.00000
  Y5 Y 0.84971 0.70037 0.10096 1.00000
  Y6 Y 0.34895 0.70037 0.10096 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.15029 0.29963 0.89904 1.00000
  Y9 Y 0.55008 0.10096 0.29963 1.00000
  Y10 Y 0.95067 0.89904 0.70037 1.00000
  Er1 Er 0.39953 0.80117 0.39977 1.00000
  Er2 Er 0.79930 0.60023 0.80117 1.00000
  Er3 Er 0.20070 0.39977 0.19883 1.00000
  Er4 Er 0.60047 0.19883 0.60023 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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