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Nd7ErCd4

Alexandria ALEX

Alex-ID: agm003666072 · Space group: C2/m (#12)

Basic Information

Formula
Nd7ErCd4
Alex-ID
agm003666072
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.31
ų
Cell a
5.8641
Å
Cell b
9.2387
Å
Cell c
8.0870
Å
α angle
70.05
°
β angle
68.74
°
γ angle
71.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7ErCd4
Nd
7.00 · 58.3%
Er
1.00 · 8.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.0195
eV/atom
Corrected total energy
-41.8974
eV
Raw total energy
-41.8974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
14.1937
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

NdErCd Nd NdCd

Computed at

2022-04-08 17:34:19.536599

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: agm003666072).

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 agm003666072
data_agm003666072
_cell_length_a     5.86411
_cell_length_b     9.23866
_cell_length_c     8.08698
_cell_angle_alpha  70.04654
_cell_angle_beta   68.74220
_cell_angle_gamma  71.49618
_cell_volume       374.30819
_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 0.79580 0.88354 0.52487 1.00000
  Nd2 Nd 0.20420 0.11646 0.47513 1.00000
  Nd3 Nd 0.06967 0.59181 0.26886 1.00000
  Nd4 Nd 0.93033 0.40819 0.73114 1.00000
  Nd5 Nd 0.26248 0.69478 0.78027 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.73752 0.30522 0.21973 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54058 0.28764 0.63119 1.00000
  Cd2 Cd 0.45942 0.71236 0.36881 1.00000
  Cd3 Cd 0.68115 0.65655 0.98114 1.00000
  Cd4 Cd 0.31885 0.34345 0.01886 1.00000
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