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Nd3(DyTm4)2

Alexandria ALEX

Alex-ID: agm005609636 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(DyTm4)2
Alex-ID
agm005609636
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
407.83
ų
Cell a
6.1384
Å
Cell b
6.1327
Å
Cell c
11.1845
Å
α angle
79.40
°
β angle
90.13
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyTm4)2
Nd
3.00 · 23.1%
Dy
2.00 · 15.4%
Tm
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-58.9393
eV
Raw total energy
-58.9393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2023-06-16 02:54:40.276071

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: agm005609636).

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 agm005609636
data_agm005609636
_cell_length_a     6.13837
_cell_length_b     6.13271
_cell_length_c     11.18451
_cell_angle_alpha  79.39922
_cell_angle_beta   90.12521
_cell_angle_gamma  99.64330
_cell_volume       407.82707
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.53824 0.23093 0.07914 1.00000
  Nd3 Nd 0.46176 0.76907 0.92086 1.00000
  Dy1 Dy 0.76931 0.61553 0.53756 1.00000
  Dy2 Dy 0.23069 0.38447 0.46244 1.00000
  Tm1 Tm 0.07510 0.46301 0.15788 1.00000
  Tm2 Tm 0.92490 0.53699 0.84212 1.00000
  Tm3 Tm 0.15227 0.92334 0.31110 1.00000
  Tm4 Tm 0.84773 0.07666 0.68890 1.00000
  Tm5 Tm 0.30757 0.84610 0.61333 1.00000
  Tm6 Tm 0.38724 0.30796 0.76502 1.00000
  Tm7 Tm 0.61276 0.69204 0.23498 1.00000
  Tm8 Tm 0.69243 0.15390 0.38667 1.00000
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