ReC2
传统材料 TRAMP-ID: mp-1008806 · Space group: I4/mmm (#139)
Basic Information
Formula
ReC2
MP-ID
mp-1008806
Elements
2
Sites
3
Density
13.4000
g/cm³
Volume
26.05
ų
Cell a
3.9007
Å
Cell b
3.9007
Å
Cell c
3.9007
Å
α Angle
138.23
°
β Angle
138.23
°
γ Angle
60.54
°
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.46 | 3.3688 | 50.3 | (1,1,-1) |
| 34.90 | 2.5705 | 100.0 | (1,0,0) |
| 46.16 | 1.9664 | 31.5 | (0,0,1) |
| 52.36 | 1.7472 | 43.1 | (2,1,-1) |
| 54.00 | 1.6982 | 30.0 | (1,1,0) |
| 54.47 | 1.6844 | 7.3 | (2,2,-2) |
| 67.35 | 1.3904 | 10.0 | (1,-1,1) |
| 73.71 | 1.2853 | 12.1 | (2,0,0) |
| 74.12 | 1.2792 | 11.9 | (2,2,-1) |
| 78.15 | 1.2230 | 20.8 | (1,0,1) |
| 78.95 | 1.2127 | 10.1 | (3,2,-2) |
| 86.71 | 1.1230 | 2.6 | (3,3,-3) |
Energy Properties
Formation Energy/atom
1.50349
eV/atom
Energy/atom
-22.59821
eV/atom
Energy above Hull
1.5302
eV/atom
Uncorrected Energy
-8.7850
eV/atom
Volume/atom
8.68
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
356.799
GPa
GVRH
90.421
GPa
Young's Modulus E
250.133
GPa
Poisson Ratio ν
0.383
Pugh Ratio K/G
3.946
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-93.302
Lame λ
296.518
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
C · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008806
Reference Citation
The crystal structure and related material properties of ReC2 were obtained from the Materials Project database (MP-ID: mp-1008806, 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_ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90072352
_cell_length_b 3.90072352
_cell_length_c 3.90072352
_cell_angle_alpha 138.23488113
_cell_angle_beta 138.23488113
_cell_angle_gamma 60.54345709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReC2
_chemical_formula_sum 'Re1 C2'
_cell_volume 26.05172611
_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
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.66652900 0.66652900 0.00000000 1.0
C C2 1 0.33347100 0.33347100 0.00000000 1.0
