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NdHo2Tm4Sc

Alexandria ALEX

Alex-ID: agm004862985 · Space group: Imma (#74)

Basic Information

Formula
NdHo2Tm4Sc
Alex-ID
agm004862985
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
504.00
ų
Cell a
9.3359
Å
Cell b
9.3359
Å
Cell c
11.5471
Å
α angle
128.20
°
β angle
128.20
°
γ angle
88.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2Tm4Sc
Nd
2.00 · 12.5%
Ho
4.00 · 25.0%
Tm
8.00 · 50.0%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4557
eV/atom
Formation energy
0.4491
eV/atom
Corrected total energy
-69.1091
eV
Raw total energy
-69.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
35.5495
Total magnetisation
4.9642
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

NdHo2 HoTm5 Nd Sc

Computed at

2023-01-29 05:44:36.011288

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: agm004862985).

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 agm004862985
data_agm004862985
_cell_length_a     9.33594
_cell_length_b     9.33594
_cell_length_c     11.54710
_cell_angle_alpha  128.19905
_cell_angle_beta   128.19911
_cell_angle_gamma  88.79836
_cell_volume       503.99884
_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
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.24135 0.76047 0.00098 1.00000
  Tm2 Tm 0.73952 0.25865 0.49902 1.00000
  Tm3 Tm 0.26047 0.74134 0.50098 1.00000
  Tm4 Tm 0.75866 0.23953 0.99902 1.00000
  Tm5 Tm 0.74855 0.75056 0.98842 1.00000
  Tm6 Tm 0.74943 0.75145 0.51158 1.00000
  Tm7 Tm 0.25056 0.24856 0.48842 1.00000
  Tm8 Tm 0.25144 0.24944 0.01158 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
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