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Dy3Tm7Tc4

Alexandria ALEX

Alex-ID: agm005705696 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Tm7Tc4
Alex-ID
agm005705696
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.22
ų
Cell a
3.6760
Å
Cell b
9.5297
Å
Cell c
10.7626
Å
α angle
71.41
°
β angle
80.17
°
γ angle
78.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm7Tc4
Dy
3.00 · 21.4%
Tm
7.00 · 50.0%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-86.7817
eV
Raw total energy
-86.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.8752
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

DyTm2Tc Tm3Tc TmTc2

Computed at

2023-06-29 17:47:56.735469

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: agm005705696).

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 agm005705696
data_agm005705696
_cell_length_a     3.67595
_cell_length_b     9.52968
_cell_length_c     10.76262
_cell_angle_alpha  71.41442
_cell_angle_beta   80.16718
_cell_angle_gamma  78.87975
_cell_volume       348.21985
_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 0.29731 0.20628 0.19911 1.00000
  Dy2 Dy 0.70269 0.79372 0.80089 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.31923 0.84487 0.51667 1.00000
  Tm2 Tm 0.50168 0.24531 0.75133 1.00000
  Tm3 Tm 0.83706 0.41799 0.90788 1.00000
  Tm4 Tm 0.68077 0.15513 0.48333 1.00000
  Tm5 Tm 0.16294 0.58201 0.09212 1.00000
  Tm6 Tm 0.00000 0.00000 0.00000 1.00000
  Tm7 Tm 0.49832 0.75469 0.24867 1.00000
  Tc1 Tc 0.63732 0.43429 0.29106 1.00000
  Tc2 Tc 0.36268 0.56571 0.70893 1.00000
  Tc3 Tc 0.87206 0.96218 0.29369 1.00000
  Tc4 Tc 0.12794 0.03782 0.70631 1.00000
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