Basic Information
Formula
Pu2W2C3
MP-ID
mp-1025268
Elements
3
Sites
7
Density
14.3862
g/cm³
Volume
102.93
ų
Cell a
6.2127
Å
Cell b
6.2127
Å
Cell c
5.6979
Å
α Angle
67.50
°
β Angle
67.50
°
γ Angle
30.65
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 16.12 | 5.4998 | 1.0 | (1,1,0) |
| 27.82 | 3.2074 | 9.9 | (1,1,-1) |
| 28.36 | 3.1472 | 7.7 | (1,0,0) |
| 30.12 | 2.9667 | 28.0 | (2,2,1) |
| 31.47 | 2.8430 | 21.7 | (1,0,1) |
| 31.52 | 2.8385 | 37.3 | (1,1,2) |
| 32.56 | 2.7499 | 45.5 | (2,2,0) |
| 34.29 | 2.6150 | 31.0 | (0,0,2) |
| 34.90 | 2.5707 | 100.0 | (1,0,-1) |
| 36.18 | 2.4826 | 89.7 | (2,1,1) |
| 36.74 | 2.4464 | 3.8 | (2,1,0) |
| 36.85 | 2.4389 | 20.5 | (2,2,2) |
| 42.36 | 2.1339 | 1.5 | (1,0,2) |
| 42.80 | 2.1130 | 9.0 | (2,2,-1) |
| 43.45 | 2.0827 | 9.3 | (2,1,2) |
| 43.84 | 2.0652 | 18.5 | (1,1,-2) |
| 44.87 | 2.0202 | 5.3 | (2,1,-1) |
| 46.94 | 1.9356 | 5.8 | (3,2,1) |
| 47.67 | 1.9077 | 3.7 | (1,0,-2) |
| 47.99 | 1.8958 | 6.8 | (3,3,2) |
| 49.57 | 1.8389 | 2.4 | (2,2,3) |
| 49.89 | 1.8278 | 20.4 | (3,2,0) |
| 50.63 | 1.8030 | 1.2 | (3,2,2) |
| 55.99 | 1.6422 | 18.2 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.00213
eV/atom
Energy/atom
-11.87143
eV/atom
Energy above Hull
0.0703
eV/atom
Uncorrected Energy
-11.8714
eV/atom
Volume/atom
14.70
ų
c/a Ratio
0.9171
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.5091
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.092390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.429
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.383
Family
C-rich Multi-Component
Matrix Element
C · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025268
Reference Citation
The crystal structure and related material properties of Pu2W2C3 were obtained from the Materials Project database (MP-ID: mp-1025268, 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_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21271261
_cell_length_b 6.21271261
_cell_length_c 5.69786510
_cell_angle_alpha 67.49926142
_cell_angle_beta 67.49926142
_cell_angle_gamma 30.65489598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2W2C3
_chemical_formula_sum 'Pu2 W2 C3'
_cell_volume 102.92632641
_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 0.60564300 0.60564300 0.19091900 1.0
Pu Pu1 1 0.39435700 0.39435700 0.80908100 1.0
W W2 1 0.84370300 0.84370300 0.32678800 1.0
W W3 1 0.15629700 0.15629700 0.67321200 1.0
C C4 1 0.74925800 0.74925800 0.74403900 1.0
C C5 1 0.25074200 0.25074200 0.25596100 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
