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CaNd2Sc3

Alexandria ALEX

Alex-ID: agm020073724 · Space group: C2/m (#12)

Basic Information

Formula
CaNd2Sc3
Alex-ID
agm020073724
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.91
ų
Cell a
10.3365
Å
Cell b
10.3365
Å
Cell c
11.9233
Å
α angle
58.27
°
β angle
121.73
°
γ angle
160.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2Sc3
Ca
2.00 · 16.7%
Nd
4.00 · 33.3%
Sc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-60.0765
eV
Raw total energy
-60.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
19.7488
Total magnetisation
0.0082
μB

Additional Information

Prototype ID

AB2C3_1030_spg12

Decomposition

Ca Nd Sc

Computed at

2025-04-13 14:25:10

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: agm020073724).

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 agm020073724
data_agm020073724
_cell_length_a     10.33652
_cell_length_b     10.33652
_cell_length_c     11.92329
_cell_angle_alpha  58.27345
_cell_angle_beta   121.72655
_cell_angle_gamma  160.25679
_cell_volume       363.90795
_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
  Ca1 Ca 0.59974 0.40026 0.19609 1.00000
  Ca2 Ca 0.40026 0.59974 0.80391 1.00000
  Nd1 Nd 0.75955 0.24045 0.14311 1.00000
  Nd2 Nd 0.24045 0.75955 0.85689 1.00000
  Nd3 Nd 0.08769 0.91231 0.90762 1.00000
  Nd4 Nd 0.91231 0.08769 0.09238 1.00000
  Sc1 Sc 0.72286 0.27714 0.58427 1.00000
  Sc2 Sc 0.93096 0.06904 0.58562 1.00000
  Sc3 Sc 0.57771 0.42229 0.64490 1.00000
  Sc4 Sc 0.27714 0.72286 0.41573 1.00000
  Sc5 Sc 0.42229 0.57771 0.35510 1.00000
  Sc6 Sc 0.06904 0.93096 0.41438 1.00000
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