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NdSiMo2C

Alexandria ALEX

Alex-ID: agm019965050 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdSiMo2C
Alex-ID
agm019965050
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.80
ų
Cell a
5.9866
Å
Cell b
5.9866
Å
Cell c
7.7392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSiMo2C
Nd
2.00 · 20.0%
Si
2.00 · 20.0%
Mo
4.00 · 40.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3873
eV/atom
Corrected total energy
-86.0364
eV
Raw total energy
-86.0364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Nd2Si2Mo2C Mo2C

Computed at

2024-12-02 23:48:32

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: agm019965050).

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 agm019965050
data_agm019965050
_cell_length_a     5.98660
_cell_length_b     5.98660
_cell_length_c     7.73919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.25180
_cell_volume       169.80251
_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 0.03617 0.96383 0.75000 1.00000
  Nd2 Nd 0.96383 0.03617 0.25000 1.00000
  Si1 Si 0.75733 0.24267 0.75000 1.00000
  Si2 Si 0.24267 0.75733 0.25000 1.00000
  Mo1 Mo 0.32778 0.67222 0.93917 1.00000
  Mo2 Mo 0.67222 0.32778 0.06083 1.00000
  Mo3 Mo 0.32778 0.67222 0.56083 1.00000
  Mo4 Mo 0.67222 0.32778 0.43917 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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