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Y2Er2Tm3

Alexandria ALEX

Alex-ID: agm011245099 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Er2Tm3
Alex-ID
agm011245099
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.73
ų
Cell a
6.0871
Å
Cell b
6.0871
Å
Cell c
10.5683
Å
α angle
95.67
°
β angle
95.67
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2Tm3
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-35.2549
eV
Raw total energy
-35.2549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0841
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B2C3_241_spg2

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2024-05-15 22:26:01.216661

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: agm011245099).

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 agm011245099
data_agm011245099
_cell_length_a     6.08707
_cell_length_b     6.08707
_cell_length_c     10.56826
_cell_angle_alpha  95.66969
_cell_angle_beta   95.66969
_cell_angle_gamma  33.63422
_cell_volume       215.73318
_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 0.71450 0.71450 0.85558 1.00000
  Y2 Y 0.28550 0.28550 0.14442 1.00000
  Er1 Er 0.85727 0.85727 0.43053 1.00000
  Er2 Er 0.14273 0.14273 0.56947 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.42979 0.42979 0.71374 1.00000
  Tm3 Tm 0.57021 0.57021 0.28626 1.00000
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