PaC2
Traditional Materials TRAMP-ID: mp-1018130 · Space group: I4/mmm (#139)
Basic Information
Formula
PaC2
MP-ID
mp-1018130
Elements
2
Sites
3
Density
10.6038
g/cm³
Volume
39.94
ų
Cell a
3.6212
Å
Cell b
3.6212
Å
Cell c
3.9793
Å
α Angle
117.07
°
β Angle
117.07
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 28.68 | 3.1128 | 100.0 | (1,0,0) |
| 28.68 | 3.1128 | 100.0 | (1,0,-1) |
| 29.32 | 3.0460 | 57.6 | (0,0,1) |
| 35.04 | 2.5606 | 84.3 | (1,-1,0) |
| 46.32 | 1.9600 | 16.9 | (1,1,0) |
| 46.32 | 1.9600 | 50.6 | (1,-1,1) |
| 50.40 | 1.8106 | 29.9 | (2,0,-1) |
| 51.60 | 1.7712 | 52.0 | (1,0,1) |
| 59.02 | 1.5651 | 43.7 | (2,1,-1) |
| 59.02 | 1.5651 | 14.6 | (2,1,-2) |
| 59.38 | 1.5564 | 16.3 | (2,0,0) |
| 59.38 | 1.5564 | 16.3 | (2,0,-2) |
| 60.82 | 1.5230 | 6.5 | (0,0,2) |
| 72.17 | 1.3090 | 4.0 | (1,1,1) |
| 72.17 | 1.3090 | 8.0 | (1,-1,2) |
| 72.17 | 1.3090 | 4.0 | (1,1,-3) |
| 74.05 | 1.2803 | 9.6 | (2,-2,0) |
| 75.02 | 1.2661 | 8.7 | (2,1,0) |
| 75.02 | 1.2661 | 17.4 | (2,-1,1) |
| 75.02 | 1.2661 | 8.7 | (2,1,-3) |
| 81.25 | 1.1840 | 12.1 | (3,0,-1) |
| 81.56 | 1.1803 | 3.4 | (2,2,-1) |
| 81.56 | 1.1803 | 6.8 | (2,-2,1) |
| 81.56 | 1.1803 | 3.4 | (2,2,-3) |
Energy Properties
Formation Energy/atom
-0.38621
eV/atom
Energy/atom
-32.63637
eV/atom
Energy above Hull
0.0082
eV/atom
Uncorrected Energy
-32.6364
eV/atom
Volume/atom
13.31
ų
c/a Ratio
1.0989
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
185.112
GPa
GVRH
-25.448
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-7.274
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.763
Lame λ
202.077
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.617
Family
Binary Alloy
Matrix Element
C · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018130
Reference Citation
The crystal structure and related material properties of PaC2 were obtained from the Materials Project database (MP-ID: mp-1018130, 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_PaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62116210
_cell_length_b 3.62116210
_cell_length_c 3.97926786
_cell_angle_alpha 117.06515520
_cell_angle_beta 117.06515520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC2
_chemical_formula_sum 'Pa1 C2'
_cell_volume 39.94174817
_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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.61195190 0.61195190 0.22390581 1.0
C C2 1 0.38804810 0.38804810 0.77609419 1.0
