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Nd3HoHg

Alexandria ALEX

Alex-ID: agm005776455 · Space group: C2/m (#12)

Basic Information

Formula
Nd3HoHg
Alex-ID
agm005776455
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.90
ų
Cell a
3.6287
Å
Cell b
8.3243
Å
Cell c
11.2991
Å
α angle
105.74
°
β angle
99.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoHg
Nd
6.00 · 60.0%
Ho
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-39.1697
eV
Raw total energy
-39.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
13.9318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

Nd2Hg Ho2Hg Nd

Computed at

2023-07-04 21:06:50.782086

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: agm005776455).

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 agm005776455
data_agm005776455
_cell_length_a     3.62874
_cell_length_b     8.32427
_cell_length_c     11.29912
_cell_angle_alpha  105.74484
_cell_angle_beta   99.24035
_cell_angle_gamma  90.00000
_cell_volume       323.89789
_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 0.01339 0.24690 0.02677 1.00000
  Nd2 Nd 0.98661 0.75310 0.97323 1.00000
  Nd3 Nd 0.38026 0.95727 0.76052 1.00000
  Nd4 Nd 0.61974 0.04273 0.23948 1.00000
  Nd5 Nd 0.17460 0.45278 0.34920 1.00000
  Nd6 Nd 0.82540 0.54722 0.65080 1.00000
  Ho1 Ho 0.73564 0.82284 0.47127 1.00000
  Ho2 Ho 0.26436 0.17716 0.52873 1.00000
  Hg1 Hg 0.58351 0.61401 0.16702 1.00000
  Hg2 Hg 0.41649 0.38599 0.83298 1.00000
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