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Nd2Dy2Tm5

Alexandria ALEX

Alex-ID: agm005563166 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy2Tm5
Alex-ID
agm005563166
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.03
ų
Cell a
3.4706
Å
Cell b
8.1747
Å
Cell c
12.4426
Å
α angle
120.54
°
β angle
98.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Tm5
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%
Tm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2394
eV/atom
Formation energy
0.2332
eV/atom
Corrected total energy
-39.0109
eV
Raw total energy
-39.0109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8803
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_540_spg12

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2023-06-03 01:02:08.635547

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: agm005563166).

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 agm005563166
data_agm005563166
_cell_length_a     3.47062
_cell_length_b     8.17472
_cell_length_c     12.44263
_cell_angle_alpha  120.53918
_cell_angle_beta   98.01506
_cell_angle_gamma  90.00137
_cell_volume       300.03308
_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 0.81799 0.77894 0.63597 1.00000
  Nd2 Nd 0.18201 0.22106 0.36403 1.00000
  Dy1 Dy 0.54633 0.73799 0.09271 1.00000
  Dy2 Dy 0.45367 0.26201 0.90729 1.00000
  Tm1 Tm 0.69063 0.85212 0.38126 1.00000
  Tm2 Tm 0.30937 0.14788 0.61874 1.00000
  Tm3 Tm 0.90356 0.53890 0.80711 1.00000
  Tm4 Tm 0.09644 0.46110 0.19289 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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