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Nd5(Ho6Tm)2

Alexandria ALEX

Alex-ID: agm005661004 · Space group: P-1 (#2)

Basic Information

Formula
Nd5(Ho6Tm)2
Alex-ID
agm005661004
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
615.83
ų
Cell a
6.0132
Å
Cell b
9.7790
Å
Cell c
12.1105
Å
α angle
119.34
°
β angle
95.58
°
γ angle
91.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Ho6Tm)2
Nd
5.00 · 26.3%
Ho
12.00 · 63.2%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
0.1215
eV/atom
Corrected total energy
-85.4394
eV
Raw total energy
-85.4394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_311_spg2

Decomposition

NdHo2 Nd2Ho7 HoTm5

Computed at

2023-06-26 02:35:26.582987

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: agm005661004).

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 agm005661004
data_agm005661004
_cell_length_a     6.01323
_cell_length_b     9.77904
_cell_length_c     12.11054
_cell_angle_alpha  119.33760
_cell_angle_beta   95.58072
_cell_angle_gamma  91.30034
_cell_volume       615.83345
_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 0.50574 0.62405 0.66656 1.00000
  Nd2 Nd 0.09877 0.68955 0.15444 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.90123 0.31045 0.84556 1.00000
  Nd5 Nd 0.49426 0.37595 0.33344 1.00000
  Ho1 Ho 0.83516 0.03873 0.22289 1.00000
  Ho2 Ho 0.04027 0.65987 0.84047 1.00000
  Ho3 Ho 0.56999 0.66922 0.98575 1.00000
  Ho4 Ho 0.06498 0.64550 0.46367 1.00000
  Ho5 Ho 0.61275 0.69072 0.28855 1.00000
  Ho6 Ho 0.56933 0.93185 0.60908 1.00000
  Ho7 Ho 0.43067 0.06815 0.39092 1.00000
  Ho8 Ho 0.93502 0.35450 0.53633 1.00000
  Ho9 Ho 0.38725 0.30928 0.71145 1.00000
  Ho10 Ho 0.95973 0.34013 0.15953 1.00000
  Ho11 Ho 0.43001 0.33078 0.01425 1.00000
  Ho12 Ho 0.16484 0.96127 0.77711 1.00000
  Tm1 Tm 0.71685 0.98686 0.92174 1.00000
  Tm2 Tm 0.28315 0.01314 0.07826 1.00000
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