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Nd7DyTm4

Alexandria ALEX

Alex-ID: agm003669917 · Space group: C2/m (#12)

Basic Information

Formula
Nd7DyTm4
Alex-ID
agm003669917
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.61
ų
Cell a
5.9926
Å
Cell b
9.6946
Å
Cell c
8.5988
Å
α angle
61.89
°
β angle
69.61
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7DyTm4
Nd
7.00 · 58.3%
Dy
1.00 · 8.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
0.2190
eV/atom
Corrected total energy
-53.2689
eV
Raw total energy
-53.2689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.2023
Total magnetisation
0.0999
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2022-04-20 11:55:49.403690

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: agm003669917).

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 agm003669917
data_agm003669917
_cell_length_a     5.99261
_cell_length_b     9.69455
_cell_length_c     8.59884
_cell_angle_alpha  61.88665
_cell_angle_beta   69.60720
_cell_angle_gamma  71.99676
_cell_volume       406.61047
_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 0.78732 0.88725 0.53811 1.00000
  Nd2 Nd 0.21268 0.11275 0.46189 1.00000
  Nd3 Nd 0.08702 0.54837 0.27759 1.00000
  Nd4 Nd 0.91298 0.45163 0.72241 1.00000
  Nd5 Nd 0.21618 0.75504 0.81260 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.78382 0.24496 0.18740 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.56886 0.30061 0.56168 1.00000
  Tm2 Tm 0.43114 0.69939 0.43832 1.00000
  Tm3 Tm 0.66851 0.62364 0.03935 1.00000
  Tm4 Tm 0.33149 0.37636 0.96065 1.00000
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