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DyTm2Tc9

Alexandria ALEX

Alex-ID: agm005947331 · Space group: R-3m (#166)

Basic Information

Formula
DyTm2Tc9
Alex-ID
agm005947331
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.30
ų
Cell a
5.3316
Å
Cell b
5.3316
Å
Cell c
9.2332
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2Tc9
Dy
1.00 · 8.3%
Tm
2.00 · 16.7%
Tc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.0871
eV/atom
Corrected total energy
-107.8864
eV
Raw total energy
-107.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
12.8656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

TmTc2 Tc DyTc2

Computed at

2023-07-24 14:46:11.600774

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: agm005947331).

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 agm005947331
data_agm005947331
_cell_length_a     5.33160
_cell_length_b     5.33160
_cell_length_c     9.23316
_cell_angle_alpha  73.21864
_cell_angle_beta   73.21864
_cell_angle_gamma  60.00000
_cell_volume       214.29504
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.85637 0.85637 0.43089 1.00000
  Tm2 Tm 0.14363 0.14363 0.56911 1.00000
  Tc1 Tc 0.66207 0.66207 0.01379 1.00000
  Tc2 Tc 0.33793 0.33793 0.98621 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.41087 0.41087 0.25170 1.00000
  Tc5 Tc 0.92657 0.41087 0.25170 1.00000
  Tc6 Tc 0.41087 0.92657 0.25170 1.00000
  Tc7 Tc 0.58913 0.58913 0.74830 1.00000
  Tc8 Tc 0.58913 0.07343 0.74830 1.00000
  Tc9 Tc 0.07343 0.58913 0.74830 1.00000
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