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DyTmZr

Alexandria ALEX

Alex-ID: agm005649014 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
DyTmZr
Alex-ID
agm005649014
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.99
ų
Cell a
3.4312
Å
Cell b
5.4344
Å
Cell c
9.1709
Å
α angle
90.00
°
β angle
100.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmZr
Dy
2.00 · 33.3%
Tm
2.00 · 33.3%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-35.0022
eV
Raw total energy
-35.0022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
8.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Dy5Tm TmZr5 DyTm5

Computed at

2023-06-18 15:04:43.054388

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: agm005649014).

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 agm005649014
data_agm005649014
_cell_length_a     3.43121
_cell_length_b     5.43441
_cell_length_c     9.17095
_cell_angle_alpha  89.99999
_cell_angle_beta   100.78156
_cell_angle_gamma  90.00000
_cell_volume       167.98840
_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 0.78553 0.25000 0.57107 1.00000
  Dy2 Dy 0.21447 0.75000 0.42893 1.00000
  Tm1 Tm 0.89709 0.75000 0.79417 1.00000
  Tm2 Tm 0.10291 0.25000 0.20583 1.00000
  Zr1 Zr 0.44840 0.25000 0.89680 1.00000
  Zr2 Zr 0.55160 0.75000 0.10320 1.00000
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