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Dy8Mn2H3

Alexandria ALEX

Alex-ID: agm073027985 · Space group: R-3m (#166)

Basic Information

Formula
Dy8Mn2H3
Alex-ID
agm073027985
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.89
ų
Cell a
7.1437
Å
Cell b
7.1437
Å
Cell c
7.1437
Å
α angle
65.37
°
β angle
65.37
°
γ angle
65.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Mn2H3
Dy
8.00 · 61.5%
Mn
2.00 · 15.4%
H
3.00 · 23.1%

Energy & Stability

Energy above hull
0.3222
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-64.2414
eV
Raw total energy
-64.2414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
13.1621
Total magnetisation
2.3434
μB

Additional Information

Prototype ID

A2B3C8_8_spg166

Decomposition

Dy Mn DyH2

Computed at

2024-10-28 22:42:04

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: agm073027985).

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 agm073027985
data_agm073027985
_cell_length_a     7.14366
_cell_length_b     7.14366
_cell_length_c     7.14366
_cell_angle_alpha  65.36689
_cell_angle_beta   65.36689
_cell_angle_gamma  65.36689
_cell_volume       287.89204
_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 0.23754 0.81177 0.23754 1.00000
  Dy2 Dy 0.76246 0.18823 0.76246 1.00000
  Dy3 Dy 0.81177 0.23754 0.23754 1.00000
  Dy4 Dy 0.18823 0.76246 0.76246 1.00000
  Dy5 Dy 0.23754 0.23754 0.81177 1.00000
  Dy6 Dy 0.76246 0.76246 0.18823 1.00000
  Dy7 Dy 0.27652 0.27652 0.27652 1.00000
  Dy8 Dy 0.72348 0.72348 0.72348 1.00000
  Mn1 Mn 0.43640 0.43640 0.43640 1.00000
  Mn2 Mn 0.56360 0.56360 0.56360 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
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