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NdSm2Dy4Tm

Alexandria ALEX

Alex-ID: agm004866090 · Space group: Imma (#74)

Basic Information

Formula
NdSm2Dy4Tm
Alex-ID
agm004866090
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
534.06
ų
Cell a
9.5148
Å
Cell b
9.5132
Å
Cell c
11.8062
Å
α angle
128.33
°
β angle
128.37
°
γ angle
88.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2Dy4Tm
Nd
2.00 · 12.5%
Sm
4.00 · 25.0%
Dy
8.00 · 50.0%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4292
eV/atom
Formation energy
0.4240
eV/atom
Corrected total energy
-67.4275
eV
Raw total energy
-67.4275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
37.0303
Total magnetisation
5.1214
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Nd6SmTm2 SmDy5 NdSm3Dy4 DyTm5

Computed at

2023-02-07 21:47:14.568585

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: agm004866090).

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 agm004866090
data_agm004866090
_cell_length_a     9.51483
_cell_length_b     9.51319
_cell_length_c     11.80615
_cell_angle_alpha  128.33137
_cell_angle_beta   128.36691
_cell_angle_gamma  88.48403
_cell_volume       534.05541
_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 0.50000 0.00001 1.00000
  Nd2 Nd 1.00000 0.50000 0.49999 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.24591 0.75494 0.00042 1.00000
  Dy2 Dy 0.74506 0.25409 0.49958 1.00000
  Dy3 Dy 0.25494 0.74590 0.50042 1.00000
  Dy4 Dy 0.75410 0.24506 0.99958 1.00000
  Dy5 Dy 0.74868 0.74926 0.99510 1.00000
  Dy6 Dy 0.75074 0.75132 0.50490 1.00000
  Dy7 Dy 0.24926 0.24869 0.49510 1.00000
  Dy8 Dy 0.25131 0.25074 0.00490 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.99999 0.00000 1.00000 1.00000
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