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HEAS Data Platform · Materials Science Database

Y4Er3Tm8

Alexandria ALEX

Alex-ID: agm003384091 · Space group: C2/m (#12)

Basic Information

Formula
Y4Er3Tm8
Alex-ID
agm003384091
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.36
ų
Cell a
6.6550
Å
Cell b
9.1937
Å
Cell c
9.1937
Å
α angle
87.88
°
β angle
111.30
°
γ angle
111.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Er3Tm8
Y
4.00 · 26.7%
Er
3.00 · 20.0%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.4163
eV/atom
Formation energy
0.4069
eV/atom
Corrected total energy
-69.2100
eV
Raw total energy
-69.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.3175
Total magnetisation
0.0164
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

ErTm2 ErTm5 Y5Er

Computed at

2022-03-13 13:37:35.523686

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: agm003384091).

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 agm003384091
data_agm003384091
_cell_length_a     6.65500
_cell_length_b     9.19368
_cell_length_c     9.19368
_cell_angle_alpha  87.87858
_cell_angle_beta   111.29854
_cell_angle_gamma  111.29854
_cell_volume       485.36430
_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 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.52457 0.26838 0.26838 1.00000
  Tm2 Tm 0.00000 0.63804 0.36196 1.00000
  Tm3 Tm 0.00554 0.27047 0.27047 1.00000
  Tm4 Tm 0.50000 0.74617 0.25383 1.00000
  Tm5 Tm 0.50000 0.25383 0.74617 1.00000
  Tm6 Tm 0.99446 0.72953 0.72953 1.00000
  Tm7 Tm 0.00000 0.36196 0.63804 1.00000
  Tm8 Tm 0.47543 0.73162 0.73162 1.00000
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