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NdSmHo4

Alexandria ALEX

Alex-ID: agm005750140 · Space group: C2/m (#12)

Basic Information

Formula
NdSmHo4
Alex-ID
agm005750140
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.43
ų
Cell a
5.0235
Å
Cell b
7.9806
Å
Cell c
11.2937
Å
α angle
148.07
°
β angle
89.95
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmHo4
Nd
1.00 · 16.7%
Sm
1.00 · 16.7%
Ho
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-27.6791
eV
Raw total energy
-27.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
8.1144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Nd2SmHo6 Nd(SmHo3)2

Computed at

2023-08-05 02:36:33.629895

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: agm005750140).

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 agm005750140
data_agm005750140
_cell_length_a     5.02345
_cell_length_b     7.98062
_cell_length_c     11.29368
_cell_angle_alpha  148.07175
_cell_angle_beta   89.94886
_cell_angle_gamma  108.38959
_cell_volume       192.43466
_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 0.49998 0.99998 0.49998 1.00000
  Sm1 Sm 0.99999 0.99999 0.99999 1.00000
  Ho1 Ho 0.83336 0.66714 0.50149 1.00000
  Ho2 Ho 0.16662 0.33283 0.49849 1.00000
  Ho3 Ho 0.33381 0.66818 0.00140 1.00000
  Ho4 Ho 0.66616 0.33178 0.99858 1.00000
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