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Nd3(TmCd)2

Alexandria ALEX

Alex-ID: agm005561007 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3(TmCd)2
Alex-ID
agm005561007
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
208.42
ų
Cell a
5.1555
Å
Cell b
3.5145
Å
Cell c
11.7879
Å
α angle
90.00
°
β angle
77.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(TmCd)2
Nd
3.00 · 42.9%
Tm
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.0575
eV/atom
Corrected total energy
-25.5098
eV
Raw total energy
-25.5098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
7.5969
Total magnetisation
0.4628
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

NdTm2 NdCd

Computed at

2023-06-03 18:01:16.063202

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: agm005561007).

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 agm005561007
data_agm005561007
_cell_length_a     5.15550
_cell_length_b     3.51452
_cell_length_c     11.78792
_cell_angle_alpha  90.00000
_cell_angle_beta   77.36864
_cell_angle_gamma  90.00000
_cell_volume       208.41743
_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 0.85165 0.00000 0.29669 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.14835 0.00000 0.70331 1.00000
  Tm1 Tm 0.71059 0.50000 0.57883 1.00000
  Tm2 Tm 0.28941 0.50000 0.42117 1.00000
  Cd1 Cd 0.56979 0.50000 0.86041 1.00000
  Cd2 Cd 0.43021 0.50000 0.13959 1.00000
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