Navigation

HEAS Data Platform · Materials Science Database

NdDy2(TmTh)2

Alexandria ALEX

Alex-ID: agm004557308 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2(TmTh)2
Alex-ID
agm004557308
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.81
ų
Cell a
3.4941
Å
Cell b
8.7744
Å
Cell c
8.8635
Å
α angle
120.09
°
β angle
90.00
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2(TmTh)2
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
0.1269
eV/atom
Corrected total energy
-36.8794
eV
Raw total energy
-36.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_197_spg12

Decomposition

DyTmTh2 Nd3Dy5 Nd Tm2Th

Computed at

2022-06-22 08:29:20.629403

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: agm004557308).

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 agm004557308
data_agm004557308
_cell_length_a     3.49407
_cell_length_b     8.77440
_cell_length_c     8.86349
_cell_angle_alpha  120.08832
_cell_angle_beta   90.00000
_cell_angle_gamma  101.48466
_cell_volume       228.81426
_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 0.50000 1.00000
  Dy1 Dy 0.65208 0.30416 0.94118 1.00000
  Dy2 Dy 0.34792 0.69584 0.05882 1.00000
  Tm1 Tm 0.57368 0.14735 0.22599 1.00000
  Tm2 Tm 0.42632 0.85265 0.77401 1.00000
  Th1 Th 0.73272 0.46545 0.65409 1.00000
  Th2 Th 0.26728 0.53455 0.34591 1.00000
Get direct link