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Nd2Sc5Sb3C2

Alexandria ALEX

Alex-ID: agm015992198 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Sc5Sb3C2
Alex-ID
agm015992198
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.73
ų
Cell a
13.0351
Å
Cell b
13.0351
Å
Cell c
13.0351
Å
α angle
159.97
°
β angle
159.97
°
γ angle
28.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc5Sb3C2
Nd
2.00 · 16.7%
Sc
5.00 · 41.7%
Sb
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8893
eV/atom
Corrected total energy
-82.6803
eV
Raw total energy
-82.6803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0714
eV
DOS at Fermi level
8.5502
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Nd2Sc5Sb3C2

Computed at

2024-10-04 03:17:25.234655

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: agm015992198).

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 agm015992198
data_agm015992198
_cell_length_a     13.03509
_cell_length_b     13.03509
_cell_length_c     13.03509
_cell_angle_alpha  159.96888
_cell_angle_beta   159.96888
_cell_angle_gamma  28.47642
_cell_volume       259.73436
_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 0.69527 0.69527 0.00000 1.00000
  Nd2 Nd 0.30473 0.30473 0.00000 1.00000
  Sc1 Sc 0.58932 0.08932 0.50000 1.00000
  Sc2 Sc 0.41068 0.91068 0.50000 1.00000
  Sc3 Sc 0.08932 0.58932 0.50000 1.00000
  Sc4 Sc 0.91068 0.41068 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17367 0.17367 0.00000 1.00000
  Sb2 Sb 0.82633 0.82633 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.41138 0.41138 0.00000 1.00000
  C2 C 0.58862 0.58862 0.00000 1.00000
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