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DyTmTe

Alexandria ALEX

Alex-ID: agm005671554 · Space group: P2_1/m (#11)

Basic Information

Formula
DyTmTe
Alex-ID
agm005671554
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
495.73
ų
Cell a
4.0001
Å
Cell b
8.4025
Å
Cell c
14.7506
Å
α angle
90.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmTe
Dy
6.00 · 33.3%
Tm
6.00 · 33.3%
Te
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.8197
eV/atom
Corrected total energy
-88.0568
eV
Raw total energy
-88.0568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
17.8516
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Tm DyTe

Computed at

2023-06-18 13:08:41.459176

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: agm005671554).

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 agm005671554
data_agm005671554
_cell_length_a     4.00008
_cell_length_b     8.40247
_cell_length_c     14.75059
_cell_angle_alpha  90.81131
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.72520
_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 0.75000 0.54270 0.38792 1.00000
  Dy2 Dy 0.25000 0.96418 0.70994 1.00000
  Dy3 Dy 0.75000 0.03582 0.29006 1.00000
  Dy4 Dy 0.75000 0.64254 0.09294 1.00000
  Dy5 Dy 0.25000 0.45730 0.61208 1.00000
  Dy6 Dy 0.25000 0.35746 0.90706 1.00000
  Tm1 Tm 0.25000 0.99610 0.09583 1.00000
  Tm2 Tm 0.25000 0.86428 0.45264 1.00000
  Tm3 Tm 0.75000 0.63971 0.79255 1.00000
  Tm4 Tm 0.75000 0.13572 0.54736 1.00000
  Tm5 Tm 0.25000 0.36029 0.20745 1.00000
  Tm6 Tm 0.75000 0.00390 0.90417 1.00000
  Te1 Te 0.25000 0.72765 0.94284 1.00000
  Te2 Te 0.75000 0.26858 0.74769 1.00000
  Te3 Te 0.75000 0.73941 0.59130 1.00000
  Te4 Te 0.75000 0.27235 0.05716 1.00000
  Te5 Te 0.25000 0.26059 0.40870 1.00000
  Te6 Te 0.25000 0.73142 0.25231 1.00000
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