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Nd4Ho2Tm3

Alexandria ALEX

Alex-ID: agm013136596 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Ho2Tm3
Alex-ID
agm013136596
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.41
ų
Cell a
8.0026
Å
Cell b
8.0026
Å
Cell c
8.0163
Å
α angle
72.58
°
β angle
72.58
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho2Tm3
Nd
4.00 · 44.4%
Ho
2.00 · 22.2%
Tm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-41.4384
eV
Raw total energy
-41.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_478_spg12

Decomposition

NdHo2 HoTm5 Nd

Computed at

2024-06-24 11:41:06.554065

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: agm013136596).

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 agm013136596
data_agm013136596
_cell_length_a     8.00263
_cell_length_b     8.00263
_cell_length_c     8.01626
_cell_angle_alpha  72.57588
_cell_angle_beta   72.57588
_cell_angle_gamma  36.88919
_cell_volume       292.40956
_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 0.66543 0.66543 0.00189 1.00000
  Nd2 Nd 0.33457 0.33457 0.99811 1.00000
  Nd3 Nd 0.55645 0.55645 0.66562 1.00000
  Nd4 Nd 0.44355 0.44355 0.33438 1.00000
  Ho1 Ho 0.11192 0.11192 0.33386 1.00000
  Ho2 Ho 0.88808 0.88808 0.66614 1.00000
  Tm1 Tm 0.22295 0.22295 0.66474 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.77705 0.77705 0.33526 1.00000
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