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Nd9Dy2Tc

Alexandria ALEX

Alex-ID: agm101968685 · Space group: Amm2 (#38)

Basic Information

Formula
Nd9Dy2Tc
Alex-ID
agm101968685
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
401.71
ų
Cell a
3.7517
Å
Cell b
11.2476
Å
Cell c
11.2475
Å
α angle
122.18
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd9Dy2Tc
Nd
9.00 · 75.0%
Dy
2.00 · 16.7%
Tc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.1023
eV/atom
Corrected total energy
-61.2976
eV
Raw total energy
-61.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
16.1987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_495_spg1

Decomposition

Dy3Tc DyTc2 Nd

Computed at

2025-05-21 13:31:46

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: agm101968685).

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 agm101968685
data_agm101968685
_cell_length_a     3.75168
_cell_length_b     11.24760
_cell_length_c     11.24748
_cell_angle_alpha  122.17927
_cell_angle_beta   90.01032
_cell_angle_gamma  89.98964
_cell_volume       401.70677
_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
  Nd1 Nd 0.79272 0.90991 0.09010 1.00000
  Nd2 Nd 0.79076 0.54456 0.04836 1.00000
  Nd3 Nd 0.79138 0.49116 0.50882 1.00000
  Nd4 Nd 0.79196 0.26951 0.13836 1.00000
  Nd5 Nd 0.29159 0.17333 0.82670 1.00000
  Nd6 Nd 0.29173 0.18259 0.36755 1.00000
  Nd7 Nd 0.29173 0.63245 0.81741 1.00000
  Nd8 Nd 0.79076 0.95164 0.45543 1.00000
  Nd9 Nd 0.79196 0.86164 0.73048 1.00000
  Dy1 Dy 0.29110 0.63767 0.36230 1.00000
  Dy2 Dy 0.79193 0.31825 0.68177 1.00000
  Tc1 Tc 0.29238 0.02729 0.97272 1.00000
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