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PmPu2MoC4

Alexandria ALEX

Alex-ID: agm004781069 · Space group: Cmcm (#63)

Basic Information

Formula
PmPu2MoC4
Alex-ID
agm004781069
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.01
ų
Cell a
3.5503
Å
Cell b
6.1605
Å
Cell c
12.2713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu2MoC4
Pm
2.00 · 12.5%
Pu
4.00 · 25.0%
Mo
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2189
eV/atom
Formation energy
0.0763
eV/atom
Corrected total energy
-161.0609
eV
Raw total energy
-161.0609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
24.6382
Total magnetisation
17.9095
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Pu3C2 PuMoC2 Pm2C3 Pu

Computed at

2022-07-13 11:04:32.782465

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: agm004781069).

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 agm004781069
data_agm004781069
_cell_length_a     3.55029
_cell_length_b     6.16045
_cell_length_c     12.27130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.74735
_cell_volume       257.00662
_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
  Pm1 Pm 0.11257 0.22515 0.75000 1.00000
  Pm2 Pm 0.88743 0.77485 0.25000 1.00000
  Pu1 Pu 0.37092 0.74184 0.53823 1.00000
  Pu2 Pu 0.62908 0.25816 0.03823 1.00000
  Pu3 Pu 0.62908 0.25816 0.46177 1.00000
  Pu4 Pu 0.37092 0.74184 0.96177 1.00000
  Mo1 Mo 0.84522 0.69043 0.75000 1.00000
  Mo2 Mo 0.15478 0.30957 0.25000 1.00000
  C1 C 0.25760 0.51521 0.12501 1.00000
  C2 C 0.74240 0.48479 0.62501 1.00000
  C3 C 0.74240 0.48479 0.87499 1.00000
  C4 C 0.25760 0.51521 0.37499 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43542 0.87083 0.75000 1.00000
  C8 C 0.56458 0.12917 0.25000 1.00000
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