ReC2
传统材料 TRAMP-ID: mp-1008802 · Space group: P4/mmm (#123)
Basic Information
Formula
ReC2
MP-ID
mp-1008802
Elements
2
Sites
3
Density
12.5508
g/cm³
Volume
27.81
ų
Cell a
2.6884
Å
Cell b
2.6884
Å
Cell c
3.8485
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.11 | 3.8485 | 90.1 | (0,0,1) |
| 33.33 | 2.6884 | 62.3 | (1,0,0) |
| 40.95 | 2.2039 | 100.0 | (1,0,1) |
| 47.24 | 1.9242 | 13.4 | (0,0,2) |
| 47.85 | 1.9010 | 35.6 | (1,1,0) |
| 53.79 | 1.7044 | 38.9 | (1,1,1) |
| 59.03 | 1.5647 | 35.7 | (1,0,2) |
| 69.51 | 1.3523 | 17.5 | (1,1,2) |
| 69.99 | 1.3442 | 11.2 | (2,0,0) |
| 73.88 | 1.2828 | 4.8 | (0,0,3) |
| 74.82 | 1.2690 | 14.9 | (2,0,1) |
| 79.77 | 1.2023 | 11.4 | (2,1,0) |
| 83.50 | 1.1578 | 10.4 | (1,0,3) |
| 84.41 | 1.1476 | 25.3 | (2,1,1) |
| 88.79 | 1.1020 | 9.6 | (2,0,2) |
Energy Properties
Formation Energy/atom
0.88467
eV/atom
Energy/atom
-23.21703
eV/atom
Energy above Hull
0.9113
eV/atom
Uncorrected Energy
-9.4038
eV/atom
Volume/atom
9.27
ų
c/a Ratio
1.4315
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
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-1008802
Reference Citation
The crystal structure and related material properties of ReC2 were obtained from the Materials Project database (MP-ID: mp-1008802, 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 2.68836900
_cell_length_b 2.68836900
_cell_length_c 3.84848600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReC2
_chemical_formula_sum 'Re1 C2'
_cell_volume 27.81427016
_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 0.50000000 0.50000000 0.50000000 1.0
C C1 1 0.00000000 0.00000000 0.81593000 1.0
C C2 1 0.00000000 0.00000000 0.18407000 1.0
