Navigation

HEAS Data Platform · Materials Science Database

Nd3Mg2Cd9

Alexandria ALEX

Alex-ID: agm005602143 · Space group: Immm (#71)

Basic Information

Formula
Nd3Mg2Cd9
Alex-ID
agm005602143
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.14
ų
Cell a
4.9280
Å
Cell b
9.0327
Å
Cell c
9.0327
Å
α angle
65.92
°
β angle
74.17
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Mg2Cd9
Nd
3.00 · 21.4%
Mg
2.00 · 14.3%
Cd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.2647
eV/atom
Corrected total energy
-29.5241
eV
Raw total energy
-29.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Nd(MgCd2)4 Nd11Cd45 NdMgCd2

Computed at

2023-06-14 07:29:54.282525

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: agm005602143).

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 agm005602143
data_agm005602143
_cell_length_a     4.92805
_cell_length_b     9.03269
_cell_length_c     9.03269
_cell_angle_alpha  65.91941
_cell_angle_beta   74.16967
_cell_angle_gamma  74.16967
_cell_volume       347.14279
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.71348 0.28652 0.28652 1.00000
  Nd3 Nd 0.28652 0.71348 0.71348 1.00000
  Mg1 Mg 0.50000 0.32650 0.67350 1.00000
  Mg2 Mg 0.50000 0.67350 0.32650 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.65513 0.98566 0.70408 1.00000
  Cd3 Cd 0.34487 0.01434 0.29592 1.00000
  Cd4 Cd 0.65513 0.70408 0.98566 1.00000
  Cd5 Cd 0.34487 0.29592 0.01434 1.00000
  Cd6 Cd 0.85993 0.85479 0.42534 1.00000
  Cd7 Cd 0.14007 0.14521 0.57466 1.00000
  Cd8 Cd 0.85993 0.42534 0.85479 1.00000
  Cd9 Cd 0.14007 0.57466 0.14521 1.00000
Get direct link