Navigation

HEAS Data Platform · Materials Science Database

YTm3Ir

Alexandria ALEX

Alex-ID: agm003719084 · Space group: Pmn2_1 (#31)

Basic Information

Formula
YTm3Ir
Alex-ID
agm003719084
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
297.47
ų
Cell a
6.1060
Å
Cell b
6.4873
Å
Cell c
7.5096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3Ir
Y
2.00 · 20.0%
Tm
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.3645
eV/atom
Corrected total energy
-61.1225
eV
Raw total energy
-61.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3741
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC3_5980_spg31

Decomposition

Y15Tm Tm5Ir2 Tm3Ir

Computed at

2022-04-18 04:11:13.610340

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: agm003719084).

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 agm003719084
data_agm003719084
_cell_length_a     6.10604
_cell_length_b     6.48735
_cell_length_c     7.50959
_cell_angle_alpha  90.00389
_cell_angle_beta   89.99739
_cell_angle_gamma  90.00124
_cell_volume       297.46987
_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 0.42938 0.32754 0.70083 1.00000
  Y2 Y 0.92936 0.02524 0.20075 1.00000
  Tm1 Tm 0.42198 0.32858 0.20083 1.00000
  Tm2 Tm 0.42638 0.86286 0.95107 1.00000
  Tm3 Tm 0.92634 0.48993 0.45108 1.00000
  Tm4 Tm 0.92204 0.02420 0.70076 1.00000
  Tm5 Tm 0.92643 0.48993 0.95048 1.00000
  Tm6 Tm 0.42638 0.86285 0.45044 1.00000
  Ir1 Ir 0.17399 0.68040 0.70073 1.00000
  Ir2 Ir 0.67396 0.67236 0.20073 1.00000
Get direct link