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Sc4N2Cl

Alexandria ALEX

Alex-ID: agm096319085 · Space group: Pmm2 (#25)

Basic Information

Formula
Sc4N2Cl
Alex-ID
agm096319085
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
109.99
ų
Cell a
3.2747
Å
Cell b
4.7268
Å
Cell c
7.1058
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4N2Cl
Sc
4.00 · 57.1%
N
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1732
eV/atom
Formation energy
-1.5663
eV/atom
Corrected total energy
-53.4490
eV
Raw total energy
-53.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.9245
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Sc6N5 Sc2NCl2 Sc

Computed at

2025-04-11 09:59:30

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: agm096319085).

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 agm096319085
data_agm096319085
_cell_length_a     3.27471
_cell_length_b     4.72680
_cell_length_c     7.10576
_cell_angle_alpha  90.00696
_cell_angle_beta   89.99829
_cell_angle_gamma  89.99937
_cell_volume       109.98936
_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
  Sc1 Sc 0.28566 0.21439 0.05721 1.00000
  Sc2 Sc 0.28566 0.21423 0.63474 1.00000
  Sc3 Sc 0.78581 0.71418 0.41041 1.00000
  Sc4 Sc 0.78569 0.71426 0.81932 1.00000
  N1 N 0.78565 0.21429 0.85205 1.00000
  N2 N 0.28576 0.71422 0.60796 1.00000
  Cl1 Cl 0.28576 0.71442 0.11831 1.00000
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