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NdHo2TmHg4

Alexandria ALEX

Alex-ID: agm044804604 · Space group: P4/mmm (#123)

Basic Information

Formula
NdHo2TmHg4
Alex-ID
agm044804604
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
207.98
ų
Cell a
5.2316
Å
Cell b
5.2316
Å
Cell c
7.5988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2TmHg4
Nd
1.00 · 12.5%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.4417
eV/atom
Corrected total energy
-23.3779
eV
Raw total energy
-23.3779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
6.9042
Total magnetisation
-0.6419
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Nd2HoTmHg4 HoTm2Hg3 Ho4TmHg5

Computed at

2025-07-01 06:20:32

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: agm044804604).

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 agm044804604
data_agm044804604
_cell_length_a     5.23164
_cell_length_b     5.23164
_cell_length_c     7.59876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.97869
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.76316 1.00000
  Hg2 Hg 0.50000 0.00000 0.23684 1.00000
  Hg3 Hg 0.00000 0.50000 0.23684 1.00000
  Hg4 Hg 0.00000 0.50000 0.76316 1.00000
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