Navigation

HEAS Data Platform · Materials Science Database

Y(TmCo2)2

Alexandria ALEX

Alex-ID: agm012153111 · Space group: Immm (#71)

Basic Information

Formula
Y(TmCo2)2
Alex-ID
agm012153111
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.47
ų
Cell a
8.7088
Å
Cell b
8.7088
Å
Cell c
4.0164
Å
α angle
76.65
°
β angle
103.35
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TmCo2)2
Y
1.00 · 14.3%
Tm
2.00 · 28.6%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.2247
eV/atom
Corrected total energy
-45.4742
eV
Raw total energy
-45.4742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
5.3759
Total magnetisation
2.1612
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

TmCo TmCo2 YCo

Computed at

2025-04-17 23:59:21

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: agm012153111).

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 agm012153111
data_agm012153111
_cell_length_a     8.70879
_cell_length_b     8.70879
_cell_length_c     4.01637
_cell_angle_alpha  76.65488
_cell_angle_beta   103.34512
_cell_angle_gamma  154.27167
_cell_volume       128.47459
_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 0.50000 0.00000 1.00000
  Tm1 Tm 0.81300 0.18700 0.81297 1.00000
  Tm2 Tm 0.18700 0.81300 0.18703 1.00000
  Co1 Co 0.63653 0.36347 0.63654 1.00000
  Co2 Co 0.36347 0.63653 0.36346 1.00000
  Co3 Co 0.06895 0.93105 0.56889 1.00000
  Co4 Co 0.93105 0.06895 0.43111 1.00000
Get direct link