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Nd2HoTm

Alexandria ALEX

Alex-ID: agm005128718 · Space group: F-43m (#216)

Basic Information

Formula
Nd2HoTm
Alex-ID
agm005128718
Elements
3
Sites
4
Space group
F-43m (#216)
Crystal system
cubic
Volume
132.82
ų
Cell a
5.7277
Å
Cell b
5.7277
Å
Cell c
5.7263
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoTm
Nd
2.00 · 50.0%
Ho
1.00 · 25.0%
Tm
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-17.9852
eV
Raw total energy
-17.9852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.3416
Total magnetisation
-0.0134
μB

Additional Information

Prototype ID

ABC2_3_spg225

Decomposition

NdHo2 HoTm5 Nd

Computed at

2022-07-07 17:54:53.246691

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: agm005128718).

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 agm005128718
data_agm005128718
_cell_length_a     5.72771
_cell_length_b     5.72771
_cell_length_c     5.72630
_cell_angle_alpha  59.99186
_cell_angle_beta   59.99186
_cell_angle_gamma  60.00000
_cell_volume       132.82109
_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 0.00053 0.00053 0.99840 1.00000
  Nd2 Nd 0.24963 0.24963 0.25111 1.00000
  Ho1 Ho 0.49963 0.49963 0.50112 1.00000
  Tm1 Tm 0.75021 0.75021 0.74937 1.00000
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