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Nd4Ho2Tm3

Alexandria ALEX

Alex-ID: agm003333442 · Space group: Cccm (#66)

Basic Information

Formula
Nd4Ho2Tm3
Alex-ID
agm003333442
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
584.30
ų
Cell a
7.0516
Å
Cell b
9.7907
Å
Cell c
9.7907
Å
α angle
59.81
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho2Tm3
Nd
8.00 · 44.4%
Ho
4.00 · 22.2%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-82.4811
eV
Raw total energy
-82.4811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.8577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

NdHo2 HoTm5 Nd

Computed at

2022-02-02 02:17:03.967124

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: agm003333442).

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 agm003333442
data_agm003333442
_cell_length_a     7.05161
_cell_length_b     9.79074
_cell_length_c     9.79074
_cell_angle_alpha  59.81400
_cell_angle_beta   89.97884
_cell_angle_gamma  89.97886
_cell_volume       584.29660
_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 0.49967 0.85019 0.18074 1.00000
  Nd2 Nd 0.00033 0.81926 0.14981 1.00000
  Nd3 Nd 0.50033 0.14981 0.81926 1.00000
  Nd4 Nd 0.99967 0.18074 0.85019 1.00000
  Nd5 Nd 0.99933 0.15034 0.52904 1.00000
  Nd6 Nd 0.50067 0.47096 0.84966 1.00000
  Nd7 Nd 0.00067 0.84966 0.47096 1.00000
  Nd8 Nd 0.49933 0.52904 0.15034 1.00000
  Ho1 Ho 0.49949 0.18025 0.47068 1.00000
  Ho2 Ho 0.00051 0.52932 0.81975 1.00000
  Ho3 Ho 0.50051 0.81975 0.52932 1.00000
  Ho4 Ho 0.99949 0.47068 0.18025 1.00000
  Tm1 Tm 0.74990 0.16967 0.17050 1.00000
  Tm2 Tm 0.75010 0.82950 0.83033 1.00000
  Tm3 Tm 0.25010 0.83033 0.82950 1.00000
  Tm4 Tm 0.24990 0.17050 0.16967 1.00000
  Tm5 Tm 0.25000 0.49973 0.50027 1.00000
  Tm6 Tm 0.75000 0.50027 0.49973 1.00000
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