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Y6TmCo2

Alexandria ALEX

Alex-ID: agm005697980 · Space group: Immm (#71)

Basic Information

Formula
Y6TmCo2
Alex-ID
agm005697980
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
481.50
ų
Cell a
8.5588
Å
Cell b
8.5588
Å
Cell c
8.5588
Å
α angle
107.86
°
β angle
112.67
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TmCo2
Y
12.00 · 66.7%
Tm
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.0612
eV/atom
Corrected total energy
-116.0966
eV
Raw total energy
-116.0966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.0258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

YTm2Co Y3Co Y

Computed at

2023-07-06 21:54:24.542310

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: agm005697980).

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 agm005697980
data_agm005697980
_cell_length_a     8.55884
_cell_length_b     8.55884
_cell_length_c     8.55884
_cell_angle_alpha  107.86281
_cell_angle_beta   112.67139
_cell_angle_gamma  107.92765
_cell_volume       481.50297
_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 0.52798 0.81629 0.71169 1.00000
  Y2 Y 0.47202 0.18371 0.28831 1.00000
  Y3 Y 0.10460 0.81629 0.28831 1.00000
  Y4 Y 0.89540 0.18371 0.71169 1.00000
  Y5 Y 0.78943 0.03201 0.24258 1.00000
  Y6 Y 0.21057 0.96799 0.75742 1.00000
  Y7 Y 0.21057 0.45316 0.24258 1.00000
  Y8 Y 0.78943 0.54684 0.75742 1.00000
  Y9 Y 0.68243 0.31995 0.00239 1.00000
  Y10 Y 0.31757 0.68005 0.99761 1.00000
  Y11 Y 0.31757 0.31995 0.63752 1.00000
  Y12 Y 0.68243 0.68005 0.36248 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.11305 0.61305 1.00000
  Co2 Co 0.50000 0.88695 0.38695 1.00000
  Co3 Co 0.71387 0.71387 1.00000 1.00000
  Co4 Co 0.28613 0.28613 0.00000 1.00000
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