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NdMgCd

Alexandria ALEX

Alex-ID: agm003597686 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NdMgCd
Alex-ID
agm003597686
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.89
ų
Cell a
3.9067
Å
Cell b
5.1220
Å
Cell c
8.3910
Å
α angle
107.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMgCd
Nd
2.00 · 33.3%
Mg
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2044
eV/atom
Corrected total energy
-15.8073
eV
Raw total energy
-15.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
5.8854
Total magnetisation
0.1573
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Nd4Mg3Cd Nd2(MgCd)3 Nd3MgCd2

Computed at

2022-03-07 13:26:44.652963

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: agm003597686).

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 agm003597686
data_agm003597686
_cell_length_a     3.90668
_cell_length_b     5.12198
_cell_length_c     8.39102
_cell_angle_alpha  107.77056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.89240
_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 0.00000 0.32809 0.65619 1.00000
  Nd2 Nd 0.00000 0.67191 0.34381 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.85768 0.71536 1.00000
  Cd2 Cd 0.50000 0.14232 0.28464 1.00000
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