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Nd5Hg2HC

Alexandria ALEX

Alex-ID: agm005158334 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd5Hg2HC
Alex-ID
agm005158334
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
470.57
ų
Cell a
3.8699
Å
Cell b
9.2564
Å
Cell c
13.4335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Hg2HC
Nd
10.00 · 55.6%
Hg
4.00 · 22.2%
H
2.00 · 11.1%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.3285
eV/atom
Corrected total energy
-80.0084
eV
Raw total energy
-80.0084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.1871
Total magnetisation
1.5171
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Nd2Hg Nd2HgH2 Nd3HgC

Computed at

2023-01-07 22:21:31.981894

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: agm005158334).

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 agm005158334
data_agm005158334
_cell_length_a     3.86990
_cell_length_b     9.25638
_cell_length_c     13.43351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.06609
_cell_volume       470.57430
_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 0.33658 0.67316 0.01594 1.00000
  Nd2 Nd 0.69282 0.38564 0.88634 1.00000
  Nd3 Nd 0.50109 0.00218 0.77730 1.00000
  Nd4 Nd 0.30628 0.61256 0.64794 1.00000
  Nd5 Nd 0.94955 0.89910 0.52182 1.00000
  Nd6 Nd 0.66342 0.32684 0.51594 1.00000
  Nd7 Nd 0.30718 0.61436 0.38634 1.00000
  Nd8 Nd 0.49891 0.99782 0.27730 1.00000
  Nd9 Nd 0.69372 0.38744 0.14794 1.00000
  Nd10 Nd 0.05045 0.10090 0.02182 1.00000
  Hg1 Hg 0.87156 0.74311 0.82850 1.00000
  Hg2 Hg 0.12548 0.25096 0.70140 1.00000
  Hg3 Hg 0.12844 0.25689 0.32850 1.00000
  Hg4 Hg 0.87452 0.74904 0.20140 1.00000
  H1 H 0.56704 0.13408 0.92663 1.00000
  H2 H 0.43296 0.86592 0.42663 1.00000
  C1 C 0.80506 0.61013 0.51809 1.00000
  C2 C 0.19494 0.38987 0.01809 1.00000
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