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Nd3Ho8Tm3

Alexandria ALEX

Alex-ID: agm005692489 · Space group: Immm (#71)

Basic Information

Formula
Nd3Ho8Tm3
Alex-ID
agm005692489
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.24
ų
Cell a
9.6282
Å
Cell b
9.6282
Å
Cell c
9.6282
Å
α angle
146.04
°
β angle
78.19
°
γ angle
112.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho8Tm3
Nd
3.00 · 21.4%
Ho
8.00 · 57.1%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
0.1112
eV/atom
Corrected total energy
-62.8024
eV
Raw total energy
-62.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
23.1231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

NdHo2 Nd2Ho7 HoTm5

Computed at

2023-07-01 10:54:59.844965

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: agm005692489).

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 agm005692489
data_agm005692489
_cell_length_a     9.62824
_cell_length_b     9.62824
_cell_length_c     9.62824
_cell_angle_alpha  146.04161
_cell_angle_beta   78.18511
_cell_angle_gamma  112.04328
_cell_volume       452.24325
_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 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.81771 0.00000 0.81771 1.00000
  Nd3 Nd 0.18229 0.00000 0.18229 1.00000
  Ho1 Ho 0.11942 0.33954 0.77988 1.00000
  Ho2 Ho 0.88058 0.66046 0.22012 1.00000
  Ho3 Ho 0.55966 0.33954 0.22012 1.00000
  Ho4 Ho 0.44034 0.66046 0.77988 1.00000
  Ho5 Ho 0.76055 0.15807 0.60248 1.00000
  Ho6 Ho 0.23945 0.84193 0.39752 1.00000
  Ho7 Ho 0.55559 0.15807 0.39752 1.00000
  Ho8 Ho 0.44441 0.84193 0.60248 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.20476 0.20476 0.00000 1.00000
  Tm3 Tm 0.79524 0.79524 0.00000 1.00000
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