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Nd2Ho4Tm7

Alexandria ALEX

Alex-ID: agm005641008 · Space group: P-31m (#162)

Basic Information

Formula
Nd2Ho4Tm7
Alex-ID
agm005641008
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
416.54
ų
Cell a
6.0063
Å
Cell b
6.0063
Å
Cell c
13.3324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho4Tm7
Nd
2.00 · 15.4%
Ho
4.00 · 30.8%
Tm
7.00 · 53.8%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
0.1936
eV/atom
Corrected total energy
-56.6422
eV
Raw total energy
-56.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

NdHo2 HoTm5 Nd

Computed at

2023-06-15 07:57:56.168974

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: agm005641008).

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 agm005641008
data_agm005641008
_cell_length_a     6.00634
_cell_length_b     6.00633
_cell_length_c     13.33243
_cell_angle_alpha  90.00367
_cell_angle_beta   90.00093
_cell_angle_gamma  119.99972
_cell_volume       416.54335
_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 0.66667 0.33333 0.00000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Ho1 Ho 0.00001 0.00001 0.60467 1.00000
  Ho2 Ho 0.99999 0.99999 0.39533 1.00000
  Ho3 Ho 0.66667 0.33333 0.50000 1.00000
  Ho4 Ho 0.33333 0.66667 0.50000 1.00000
  Tm1 Tm 1.00000 0.65174 0.78493 1.00000
  Tm2 Tm 0.00000 0.34826 0.21507 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.65174 1.00000 0.78493 1.00000
  Tm5 Tm 0.34826 0.00000 0.21507 1.00000
  Tm6 Tm 0.65174 0.65174 0.21507 1.00000
  Tm7 Tm 0.34826 0.34826 0.78493 1.00000
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