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DyMnTc

Alexandria ALEX

Alex-ID: agm005697918 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyMnTc
Alex-ID
agm005697918
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.25
ų
Cell a
5.4228
Å
Cell b
5.3370
Å
Cell c
5.3370
Å
α angle
57.59
°
β angle
59.47
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnTc
Dy
2.00 · 33.3%
Mn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0706
eV/atom
Corrected total energy
-48.7024
eV
Raw total energy
-48.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.9801
Total magnetisation
4.1823
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Dy2MnTc3 Dy3Tc Mn

Computed at

2023-06-17 20:36:44.734190

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: agm005697918).

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 agm005697918
data_agm005697918
_cell_length_a     5.42278
_cell_length_b     5.33702
_cell_length_c     5.33702
_cell_angle_alpha  57.58819
_cell_angle_beta   59.46698
_cell_angle_gamma  59.46698
_cell_volume       106.25164
_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 0.87271 0.37729 0.37729 1.00000
  Dy2 Dy 0.12729 0.62271 0.62271 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
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