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NdHo4Tm7

Alexandria ALEX

Alex-ID: agm064856411 · Space group: P-1 (#2)

Basic Information

Formula
NdHo4Tm7
Alex-ID
agm064856411
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.17
ų
Cell a
6.1280
Å
Cell b
7.0966
Å
Cell c
8.7340
Å
α angle
90.01
°
β angle
103.60
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo4Tm7
Nd
1.00 · 8.3%
Ho
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-54.3591
eV
Raw total energy
-54.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
17.0832
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

NdHo2 Nd2Ho7 HoTm5

Computed at

2025-02-05 16:32:09

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: agm064856411).

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 agm064856411
data_agm064856411
_cell_length_a     6.12796
_cell_length_b     7.09658
_cell_length_c     8.73400
_cell_angle_alpha  90.01303
_cell_angle_beta   103.60330
_cell_angle_gamma  89.97111
_cell_volume       369.16562
_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 0.77623 0.99995 0.33434 1.00000
  Ho2 Ho 0.22377 0.00005 0.66566 1.00000
  Ho3 Ho 0.72143 0.74806 0.66432 1.00000
  Ho4 Ho 0.27857 0.25194 0.33568 1.00000
  Tm1 Tm 0.50028 0.25196 0.99986 1.00000
  Tm2 Tm 0.49972 0.74804 0.00014 1.00000
  Tm3 Tm 0.72202 0.25236 0.66485 1.00000
  Tm4 Tm 0.27798 0.74764 0.33515 1.00000
  Tm5 Tm 0.22114 0.50014 0.66556 1.00000
  Tm6 Tm 0.00000 0.50000 0.00000 1.00000
  Tm7 Tm 0.77886 0.49986 0.33444 1.00000
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