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DyZrMn17

Alexandria ALEX

Alex-ID: agm005771287 · Space group: R3m (#160)

Basic Information

Formula
DyZrMn17
Alex-ID
agm005771287
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
244.69
ų
Cell a
6.2681
Å
Cell b
6.2681
Å
Cell c
6.2681
Å
α angle
86.16
°
β angle
86.16
°
γ angle
86.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZrMn17
Dy
1.00 · 5.3%
Zr
1.00 · 5.3%
Mn
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-169.3398
eV
Raw total energy
-169.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4549
Total magnetisation
4.8394
μB

Additional Information

Prototype ID

ABC17_2_spg160

Decomposition

ZrMn12 Dy Mn

Computed at

2023-07-11 17:41:29.984565

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: agm005771287).

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 agm005771287
data_agm005771287
_cell_length_a     6.26814
_cell_length_b     6.26814
_cell_length_c     6.26814
_cell_angle_alpha  86.16485
_cell_angle_beta   86.16485
_cell_angle_gamma  86.16486
_cell_volume       244.68899
_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 0.35553 0.35553 0.35553 1.00000
  Zr1 Zr 0.64481 0.64481 0.64481 1.00000
  Mn1 Mn 0.27693 0.99856 0.72440 1.00000
  Mn2 Mn 0.72440 0.27693 0.99856 1.00000
  Mn3 Mn 0.99856 0.72440 0.27693 1.00000
  Mn4 Mn 0.27693 0.72440 0.99856 1.00000
  Mn5 Mn 0.99856 0.27693 0.72440 1.00000
  Mn6 Mn 0.72440 0.99856 0.27693 1.00000
  Mn7 Mn 0.36026 0.87222 0.36026 1.00000
  Mn8 Mn 0.36026 0.36026 0.87222 1.00000
  Mn9 Mn 0.87222 0.36026 0.36026 1.00000
  Mn10 Mn 0.64310 0.12326 0.64310 1.00000
  Mn11 Mn 0.64310 0.64310 0.12326 1.00000
  Mn12 Mn 0.12326 0.64310 0.64310 1.00000
  Mn13 Mn 0.99981 0.50056 0.99981 1.00000
  Mn14 Mn 0.99981 0.99981 0.50056 1.00000
  Mn15 Mn 0.50056 0.99981 0.99981 1.00000
  Mn16 Mn 0.89823 0.89823 0.89823 1.00000
  Mn17 Mn 0.09929 0.09929 0.09929 1.00000
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