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Nd4Dy7Tm

Alexandria ALEX

Alex-ID: agm003669916 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Dy7Tm
Alex-ID
agm003669916
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.34
ų
Cell a
5.9309
Å
Cell b
11.7061
Å
Cell c
6.7378
Å
α angle
83.67
°
β angle
63.89
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy7Tm
Nd
4.00 · 33.3%
Dy
7.00 · 58.3%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
0.2743
eV/atom
Corrected total energy
-52.4951
eV
Raw total energy
-52.4951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
20.1400
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2022-04-20 11:56:50.840046

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: agm003669916).

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 agm003669916
data_agm003669916
_cell_length_a     5.93085
_cell_length_b     11.70614
_cell_length_c     6.73777
_cell_angle_alpha  83.67443
_cell_angle_beta   63.88846
_cell_angle_gamma  75.32581
_cell_volume       406.34127
_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 0.64142 0.22265 0.49452 1.00000
  Nd2 Nd 0.35858 0.77735 0.50548 1.00000
  Nd3 Nd 0.78431 0.66222 0.76916 1.00000
  Nd4 Nd 0.21569 0.33778 0.23084 1.00000
  Dy1 Dy 0.78845 0.92365 0.49945 1.00000
  Dy2 Dy 0.21155 0.07635 0.50055 1.00000
  Dy3 Dy 0.07151 0.69344 0.16355 1.00000
  Dy4 Dy 0.92849 0.30656 0.83645 1.00000
  Dy5 Dy 0.36816 0.49346 0.77022 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.63184 0.50654 0.22978 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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