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NdEr3C2

Alexandria ALEX

Alex-ID: agm005698324 · Space group: R-3m (#166)

Basic Information

Formula
NdEr3C2
Alex-ID
agm005698324
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.37
ų
Cell a
13.0313
Å
Cell b
13.0315
Å
Cell c
7.4459
Å
α angle
28.93
°
β angle
28.93
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3C2
Nd
2.00 · 16.7%
Er
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.2494
eV/atom
Corrected total energy
-76.8106
eV
Raw total energy
-76.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.3370
Total magnetisation
1.6883
μB

Additional Information

Prototype ID

AB2C3_243_spg166

Decomposition

Er2C Er3C4 Nd

Computed at

2023-08-29 14:14:28.266566

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: agm005698324).

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 agm005698324
data_agm005698324
_cell_length_a     13.03129
_cell_length_b     13.03149
_cell_length_c     7.44585
_cell_angle_alpha  28.92681
_cell_angle_beta   28.92692
_cell_angle_gamma  32.07251
_cell_volume       277.37315
_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 0.24721 0.24720 0.25280 1.00000
  Nd2 Nd 0.75279 0.75280 0.74720 1.00000
  Er1 Er 0.26155 0.76606 0.73384 1.00000
  Er2 Er 0.76606 0.26156 0.73384 1.00000
  Er3 Er 0.26165 0.26166 0.74251 1.00000
  Er4 Er 0.23394 0.73844 0.26616 1.00000
  Er5 Er 0.73845 0.23394 0.26616 1.00000
  Er6 Er 0.73835 0.73834 0.25749 1.00000
  C1 C 0.00000 1.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 1.00000 1.00000
  C3 C 0.50000 0.50000 1.00000 1.00000
  C4 C 1.00000 0.50000 0.00000 1.00000
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