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HEAS Data Platform · Materials Science Database

Y3Er4Tm

Alexandria ALEX

Alex-ID: agm015104016 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Y3Er4Tm
Alex-ID
agm015104016
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
503.68
ų
Cell a
5.5863
Å
Cell b
7.2209
Å
Cell c
12.4866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er4Tm
Y
6.00 · 37.5%
Er
8.00 · 50.0%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-84.2396
eV
Raw total energy
-84.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
26.9859
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1867_spg31

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2025-01-22 03:26:27

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: agm015104016).

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 agm015104016
data_agm015104016
_cell_length_a     5.58625
_cell_length_b     7.22093
_cell_length_c     12.48659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.68305
_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 0.00000 0.50000 0.41683 1.00000
  Y2 Y 0.50000 0.24901 0.33237 1.00000
  Y3 Y 0.00000 0.25099 0.66763 1.00000
  Y4 Y 0.50000 0.00000 0.58317 1.00000
  Y5 Y 0.00000 0.74901 0.66763 1.00000
  Y6 Y 0.50000 0.75099 0.33237 1.00000
  Er1 Er 0.50000 0.50000 0.08292 1.00000
  Er2 Er 0.00000 0.50000 0.91778 1.00000
  Er3 Er 0.50000 0.25043 0.83512 1.00000
  Er4 Er 0.00000 0.24957 0.16488 1.00000
  Er5 Er 0.50000 0.00000 0.08222 1.00000
  Er6 Er 0.00000 0.00000 0.91708 1.00000
  Er7 Er 0.00000 0.75043 0.16488 1.00000
  Er8 Er 0.50000 0.74957 0.83512 1.00000
  Tm1 Tm 0.50000 0.50000 0.58473 1.00000
  Tm2 Tm 0.00000 0.00000 0.41527 1.00000
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