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PuNb(MoC2)2

Alexandria ALEX

Alex-ID: agm047876752 · Space group: Imma (#74)

Basic Information

Formula
PuNb(MoC2)2
Alex-ID
agm047876752
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
185.87
ų
Cell a
6.4030
Å
Cell b
6.4030
Å
Cell c
6.4030
Å
α angle
120.44
°
β angle
119.36
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNb(MoC2)2
Pu
2.00 · 12.5%
Nb
2.00 · 12.5%
Mo
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-167.9934
eV
Raw total energy
-167.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
15.5819
Total magnetisation
7.6487
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

PuMoC2 Nb6C5 C Mo2C

Computed at

2024-10-15 09:30:56.424912

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: agm047876752).

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 agm047876752
data_agm047876752
_cell_length_a     6.40305
_cell_length_b     6.40305
_cell_length_c     6.40305
_cell_angle_alpha  120.44465
_cell_angle_beta   119.36478
_cell_angle_gamma  90.16765
_cell_volume       185.87463
_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
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  Mo4 Mo 0.50000 0.50000 0.00000 1.00000
  C1 C 0.73341 0.74802 0.98540 1.00000
  C2 C 0.26262 0.74802 0.51460 1.00000
  C3 C 0.73738 0.25198 0.48540 1.00000
  C4 C 0.26659 0.25198 0.01460 1.00000
  C5 C 0.25585 0.75212 0.99627 1.00000
  C6 C 0.25585 0.25958 0.50373 1.00000
  C7 C 0.74415 0.74042 0.49627 1.00000
  C8 C 0.74415 0.24788 0.00373 1.00000
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