Navigation

HEAS Data Platform · Materials Science Database

YTm3Ir2

Alexandria ALEX

Alex-ID: agm005607266 · Space group: Pmc2_1 (#26)

Basic Information

Formula
YTm3Ir2
Alex-ID
agm005607266
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
284.52
ų
Cell a
4.5431
Å
Cell b
7.1966
Å
Cell c
8.7022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3Ir2
Y
2.00 · 16.7%
Tm
6.00 · 50.0%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.7722
eV/atom
Corrected total energy
-84.4658
eV
Raw total energy
-84.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
11.8730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Tm5Ir3 Y5Ir2 Tm7Ir3

Computed at

2023-08-25 10:01:38.405248

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: agm005607266).

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 agm005607266
data_agm005607266
_cell_length_a     4.54311
_cell_length_b     7.19661
_cell_length_c     8.70218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.51784
_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 0.51108 0.58526 1.00000
  Y2 Y 0.50000 0.01108 0.41474 1.00000
  Tm1 Tm 0.00000 0.48899 0.91323 1.00000
  Tm2 Tm 0.00000 0.98899 0.08677 1.00000
  Tm3 Tm 0.50000 0.64262 0.17080 1.00000
  Tm4 Tm 0.50000 0.14262 0.82920 1.00000
  Tm5 Tm 0.00000 0.35802 0.32551 1.00000
  Tm6 Tm 0.00000 0.85802 0.67449 1.00000
  Ir1 Ir 0.50000 0.74606 0.84813 1.00000
  Ir2 Ir 0.50000 0.24606 0.15187 1.00000
  Ir3 Ir 0.00000 0.25323 0.65532 1.00000
  Ir4 Ir 0.00000 0.75323 0.34468 1.00000
Get direct link