Basic Information
Formula
PuCoC2
MP-ID
mp-999290
Elements
3
Sites
4
Density
11.0219
g/cm³
Volume
49.26
ų
Cell a
3.6673
Å
Cell b
3.7294
Å
Cell c
3.7294
Å
α Angle
105.05
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.27 | 3.6673 | 16.0 | (1,0,0) |
| 24.72 | 3.6016 | 49.0 | (0,1,0) |
| 30.20 | 2.9597 | 23.3 | (0,1,-1) |
| 34.92 | 2.5696 | 100.0 | (1,1,0) |
| 39.11 | 2.3032 | 27.4 | (1,1,-1) |
| 39.72 | 2.2692 | 18.0 | (0,1,1) |
| 47.10 | 1.9296 | 8.7 | (1,1,1) |
| 49.72 | 1.8336 | 11.2 | (2,0,0) |
| 50.43 | 1.8095 | 17.6 | (0,2,-1) |
| 50.69 | 1.8008 | 7.0 | (0,0,2) |
| 50.69 | 1.8008 | 7.0 | (0,2,0) |
| 56.30 | 1.6341 | 11.5 | (2,1,0) |
| 56.73 | 1.6227 | 12.4 | (1,2,-1) |
| 56.97 | 1.6164 | 8.3 | (1,0,2) |
| 56.97 | 1.6164 | 8.3 | (1,2,0) |
| 59.28 | 1.5587 | 7.5 | (2,1,-1) |
| 62.79 | 1.4798 | 1.9 | (0,2,-2) |
| 63.47 | 1.4657 | 4.7 | (0,2,1) |
| 65.44 | 1.4262 | 8.4 | (2,1,1) |
| 68.36 | 1.3723 | 7.6 | (1,2,-2) |
| 69.00 | 1.3610 | 6.7 | (1,1,2) |
| 69.00 | 1.3610 | 6.7 | (1,2,1) |
| 73.53 | 1.2880 | 11.5 | (2,2,-1) |
| 73.74 | 1.2848 | 4.6 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.25571
eV/atom
Energy/atom
-30.12697
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.1270
eV/atom
Volume/atom
12.31
ų
c/a Ratio
1.0170
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.8930
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.099330
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.0627
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.732%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5294
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999290
Reference Citation
The crystal structure and related material properties of PuCoC2 were obtained from the Materials Project database (MP-ID: mp-999290, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_PuCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66726107
_cell_length_b 3.72943729
_cell_length_c 3.72943792
_cell_angle_alpha 105.04617773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCoC2
_chemical_formula_sum 'Pu1 Co1 C2'
_cell_volume 49.25817969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 -0.00000000 0.00431698 0.99568202 1.0
Co Co1 1 0.50000000 0.38835693 0.61164307 1.0
C C2 1 0.50000000 0.84975395 0.45742886 1.0
C C3 1 0.50000000 0.54257114 0.15024605 1.0
