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NdHo6Tm2Sc3

Alexandria ALEX

Alex-ID: agm004649366 · Space group: C2/m (#12)

Basic Information

Formula
NdHo6Tm2Sc3
Alex-ID
agm004649366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.48
ų
Cell a
6.0194
Å
Cell b
6.0194
Å
Cell c
11.4373
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo6Tm2Sc3
Nd
1.00 · 8.3%
Ho
6.00 · 50.0%
Tm
2.00 · 16.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-59.6342
eV
Raw total energy
-59.6342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

HoTm2 Ho7Tm2 Nd2Ho7 Sc

Computed at

2022-06-29 02:32:11.737761

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: agm004649366).

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 agm004649366
data_agm004649366
_cell_length_a     6.01944
_cell_length_b     6.01944
_cell_length_c     11.43727
_cell_angle_alpha  95.02427
_cell_angle_beta   95.02427
_cell_angle_gamma  119.96506
_cell_volume       353.47547
_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
  Ho1 Ho 0.91325 0.57939 0.74069 1.00000
  Ho2 Ho 0.75276 0.75276 0.25931 1.00000
  Ho3 Ho 0.08675 0.42061 0.25931 1.00000
  Ho4 Ho 0.57939 0.91325 0.74069 1.00000
  Ho5 Ho 0.24724 0.24724 0.74069 1.00000
  Ho6 Ho 0.42061 0.08675 0.25931 1.00000
  Tm1 Tm 0.33341 0.66659 0.00000 1.00000
  Tm2 Tm 0.66659 0.33341 0.00000 1.00000
  Sc1 Sc 0.16698 0.83302 0.50000 1.00000
  Sc2 Sc 0.83302 0.16698 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
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