Navigation

HEAS Data Platform · Materials Science Database

Nd3(Ho4Tm)2

Alexandria ALEX

Alex-ID: agm005609713 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(Ho4Tm)2
Alex-ID
agm005609713
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.46
ų
Cell a
6.9385
Å
Cell b
9.4480
Å
Cell c
9.4480
Å
α angle
57.66
°
β angle
61.10
°
γ angle
61.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Ho4Tm)2
Nd
3.00 · 23.1%
Ho
8.00 · 61.5%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
0.2398
eV/atom
Corrected total energy
-56.7703
eV
Raw total energy
-56.7703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_195_spg12

Decomposition

NdHo2 Nd2Ho7 HoTm5

Computed at

2023-06-16 03:24:09.758144

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: agm005609713).

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 agm005609713
data_agm005609713
_cell_length_a     6.93845
_cell_length_b     9.44804
_cell_length_c     9.44804
_cell_angle_alpha  57.65853
_cell_angle_beta   61.10069
_cell_angle_gamma  61.10069
_cell_volume       436.46162
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.17660 0.82340 1.00000
  Nd3 Nd 0.00000 0.82340 0.17660 1.00000
  Ho1 Ho 0.06213 0.58509 0.58509 1.00000
  Ho2 Ho 0.93787 0.41491 0.41491 1.00000
  Ho3 Ho 0.01329 0.19269 0.19269 1.00000
  Ho4 Ho 0.98671 0.80731 0.80731 1.00000
  Ho5 Ho 0.56025 0.56071 0.19990 1.00000
  Ho6 Ho 0.56025 0.19990 0.56071 1.00000
  Ho7 Ho 0.43975 0.80010 0.43929 1.00000
  Ho8 Ho 0.43975 0.43929 0.80010 1.00000
  Tm1 Tm 0.49537 0.21448 0.21448 1.00000
  Tm2 Tm 0.50463 0.78552 0.78552 1.00000
Get direct link