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Nd2Ho3Tm7

Alexandria ALEX

Alex-ID: agm101296402 · Space group: R-3 (#148)

Basic Information

Formula
Nd2Ho3Tm7
Alex-ID
agm101296402
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
371.44
ų
Cell a
6.1341
Å
Cell b
6.1363
Å
Cell c
11.9345
Å
α angle
75.09
°
β angle
75.10
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho3Tm7
Nd
2.00 · 16.7%
Ho
3.00 · 25.0%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-54.5053
eV
Raw total energy
-54.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
16.3706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_87_spg166

Decomposition

NdHo2 HoTm5 Nd

Computed at

2025-05-17 04:32:19

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: agm101296402).

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 agm101296402
data_agm101296402
_cell_length_a     6.13410
_cell_length_b     6.13628
_cell_length_c     11.93446
_cell_angle_alpha  75.09010
_cell_angle_beta   75.09666
_cell_angle_gamma  59.99082
_cell_volume       371.44346
_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 0.66706 0.66639 0.00009 1.00000
  Nd2 Nd 0.33294 0.33361 0.99991 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.83327 0.83328 0.50015 1.00000
  Ho3 Ho 0.16673 0.16672 0.49985 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.24789 0.58426 0.25263 1.00000
  Tm3 Tm 0.91481 0.24856 0.25268 1.00000
  Tm4 Tm 0.58364 0.91550 0.25264 1.00000
  Tm5 Tm 0.75211 0.41574 0.74737 1.00000
  Tm6 Tm 0.41636 0.08450 0.74736 1.00000
  Tm7 Tm 0.08519 0.75144 0.74732 1.00000
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