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Nd2(HoTm)5

Alexandria ALEX

Alex-ID: agm003374883 · Space group: C2/m (#12)

Basic Information

Formula
Nd2(HoTm)5
Alex-ID
agm003374883
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.50
ų
Cell a
5.0018
Å
Cell b
7.8999
Å
Cell c
11.1673
Å
α angle
115.07
°
β angle
90.00
°
γ angle
108.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(HoTm)5
Nd
2.00 · 16.7%
Ho
5.00 · 41.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-54.5027
eV
Raw total energy
-54.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
15.6295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NdHo2 HoTm5

Computed at

2022-02-08 20:05:03.181452

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: agm003374883).

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 agm003374883
data_agm003374883
_cell_length_a     5.00179
_cell_length_b     7.89986
_cell_length_c     11.16733
_cell_angle_alpha  115.06642
_cell_angle_beta   90.00000
_cell_angle_gamma  108.45591
_cell_volume       374.49527
_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 0.08273 0.16545 0.74949 1.00000
  Nd2 Nd 0.91727 0.83455 0.25051 1.00000
  Ho1 Ho 0.16712 0.33424 0.49980 1.00000
  Ho2 Ho 0.75195 0.50391 0.75143 1.00000
  Ho3 Ho 0.24805 0.49609 0.24857 1.00000
  Ho4 Ho 0.83288 0.66576 0.50020 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66668 0.33337 0.00076 1.00000
  Tm3 Tm 0.58448 0.16895 0.24995 1.00000
  Tm4 Tm 0.41552 0.83105 0.75005 1.00000
  Tm5 Tm 0.33332 0.66663 0.99924 1.00000
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