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Nd4C2Cl5

Alexandria ALEX

Alex-ID: agm005661502 · Space group: C2/m (#12)

Basic Information

Formula
Nd4C2Cl5
Alex-ID
agm005661502
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.03
ų
Cell a
3.8599
Å
Cell b
7.9317
Å
Cell c
9.6709
Å
α angle
108.18
°
β angle
101.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4C2Cl5
Nd
4.00 · 36.4%
C
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8570
eV/atom
Corrected total energy
-64.2339
eV
Raw total energy
-64.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

Nd4C2Cl5

Computed at

2023-06-21 11:29:55.157651

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: agm005661502).

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 agm005661502
data_agm005661502
_cell_length_a     3.85990
_cell_length_b     7.93168
_cell_length_c     9.67086
_cell_angle_alpha  108.17646
_cell_angle_beta   101.51144
_cell_angle_gamma  90.00000
_cell_volume       275.02875
_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 0.66439 0.63394 0.32877 1.00000
  Nd2 Nd 0.99991 0.71057 0.99983 1.00000
  Nd3 Nd 0.33561 0.36606 0.67123 1.00000
  Nd4 Nd 0.00009 0.28943 0.00017 1.00000
  C1 C 0.53927 0.53178 0.07853 1.00000
  C2 C 0.46073 0.46822 0.92147 1.00000
  Cl1 Cl 0.16231 0.89373 0.32461 1.00000
  Cl2 Cl 0.83769 0.10627 0.67539 1.00000
  Cl3 Cl 0.16751 0.36463 0.33501 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.83249 0.63537 0.66499 1.00000
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