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Nd5Ho3Tm

Alexandria ALEX

Alex-ID: agm005960552 · Space group: C2/c (#15)

Basic Information

Formula
Nd5Ho3Tm
Alex-ID
agm005960552
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
623.57
ų
Cell a
6.3088
Å
Cell b
10.9265
Å
Cell c
11.8007
Å
α angle
125.00
°
β angle
90.00
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ho3Tm
Nd
10.00 · 55.6%
Ho
6.00 · 33.3%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2774
eV/atom
Formation energy
0.2744
eV/atom
Corrected total energy
-79.1981
eV
Raw total energy
-79.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.1829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

NdHo2 HoTm5 Nd

Computed at

2023-08-01 04:48:15.398282

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: agm005960552).

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 agm005960552
data_agm005960552
_cell_length_a     6.30878
_cell_length_b     10.92650
_cell_length_c     11.80069
_cell_angle_alpha  125.00204
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77965
_cell_volume       623.57302
_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 0.40454 1.00000 0.75000 1.00000
  Nd2 Nd 0.64833 0.63838 0.96812 1.00000
  Nd3 Nd 0.79933 0.27224 0.11336 1.00000
  Nd4 Nd 0.35167 0.36162 0.03188 1.00000
  Nd5 Nd 0.52710 0.72776 0.38664 1.00000
  Nd6 Nd 0.59546 0.00000 0.25000 1.00000
  Nd7 Nd 0.99005 0.63838 0.46812 1.00000
  Nd8 Nd 0.00995 0.36162 0.53188 1.00000
  Nd9 Nd 0.47290 0.27224 0.61336 1.00000
  Nd10 Nd 0.20067 0.72776 0.88664 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.39463 0.35202 0.32562 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.60537 0.64798 0.67438 1.00000
  Ho5 Ho 0.95739 0.35202 0.82562 1.00000
  Ho6 Ho 0.04261 0.64798 0.17438 1.00000
  Tm1 Tm 0.89693 0.00000 0.75000 1.00000
  Tm2 Tm 0.10307 1.00000 0.25000 1.00000
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