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Nd2Dy2Te2C

Alexandria ALEX

Alex-ID: agm025313382 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy2Te2C
Alex-ID
agm025313382
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.65
ų
Cell a
7.9400
Å
Cell b
7.9400
Å
Cell c
6.6033
Å
α angle
68.32
°
β angle
111.68
°
γ angle
151.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Te2C
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Te
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-40.4634
eV
Raw total energy
-40.4634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.3113
Total magnetisation
0.1353
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Dy2C NdTe

Computed at

2025-06-07 14:20:16

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: agm025313382).

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 agm025313382
data_agm025313382
_cell_length_a     7.93996
_cell_length_b     7.93996
_cell_length_c     6.60329
_cell_angle_alpha  68.31736
_cell_angle_beta   111.68264
_cell_angle_gamma  151.49885
_cell_volume       183.64545
_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 0.17991 0.82009 0.66283 1.00000
  Nd2 Nd 0.82009 0.17991 0.33717 1.00000
  Dy1 Dy 0.49537 0.50463 0.73491 1.00000
  Dy2 Dy 0.50463 0.49537 0.26509 1.00000
  Te1 Te 0.13872 0.86128 0.12061 1.00000
  Te2 Te 0.86128 0.13872 0.87939 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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