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NdErHC

Alexandria ALEX

Alex-ID: agm005199291 · Space group: R3m (#160)

Basic Information

Formula
NdErHC
Alex-ID
agm005199291
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
67.73
ų
Cell a
3.6384
Å
Cell b
3.6382
Å
Cell c
7.2464
Å
α angle
90.04
°
β angle
120.11
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErHC
Nd
1.00 · 25.0%
Er
1.00 · 25.0%
H
1.00 · 25.0%
C
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.4141
eV/atom
Corrected total energy
-23.4553
eV
Raw total energy
-23.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
1.9158
Total magnetisation
0.2343
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

Er3HC2 Er3C4 NdH2 Nd

Computed at

2022-07-10 13:24:06.229222

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: agm005199291).

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 agm005199291
data_agm005199291
_cell_length_a     3.63839
_cell_length_b     3.63818
_cell_length_c     7.24642
_cell_angle_alpha  90.04466
_cell_angle_beta   120.11085
_cell_angle_gamma  119.95542
_cell_volume       67.73234
_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 0.24417 0.01991 0.63565 1.00000
  Er1 Er 0.18836 0.99245 0.09436 1.00000
  H1 H 0.19336 0.49439 0.34778 1.00000
  C1 C 0.25202 0.52405 0.89187 1.00000
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