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Nd2Y5Co2Hg

Alexandria ALEX

Alex-ID: agm033893896 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Y5Co2Hg
Alex-ID
agm033893896
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
529.10
ų
Cell a
12.0273
Å
Cell b
12.0273
Å
Cell c
3.6577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y5Co2Hg
Nd
4.00 · 20.0%
Y
10.00 · 50.0%
Co
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.1896
eV/atom
Corrected total energy
-116.7288
eV
Raw total energy
-116.7288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4088
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Nd4CoHg Y12Co6Hg Y10CoHg3 Nd

Computed at

2025-01-20 15:48:35

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: agm033893896).

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 agm033893896
data_agm033893896
_cell_length_a     12.02731
_cell_length_b     12.02731
_cell_length_c     3.65765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.10242
_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 0.18196 0.68196 0.00000 1.00000
  Nd2 Nd 0.81804 0.31804 0.00000 1.00000
  Nd3 Nd 0.31804 0.18196 0.00000 1.00000
  Nd4 Nd 0.68196 0.81804 0.00000 1.00000
  Y1 Y 0.06328 0.21386 0.50000 1.00000
  Y2 Y 0.93672 0.78614 0.50000 1.00000
  Y3 Y 0.78614 0.06328 0.50000 1.00000
  Y4 Y 0.43672 0.71386 0.50000 1.00000
  Y5 Y 0.21386 0.93672 0.50000 1.00000
  Y6 Y 0.56328 0.28614 0.50000 1.00000
  Y7 Y 0.71386 0.56328 0.50000 1.00000
  Y8 Y 0.28614 0.43672 0.50000 1.00000
  Y9 Y 0.00000 0.50000 0.50000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.63077 0.13077 0.00000 1.00000
  Co2 Co 0.36923 0.86923 0.00000 1.00000
  Co3 Co 0.86923 0.63077 0.00000 1.00000
  Co4 Co 0.13077 0.36923 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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