HC2
传统材料 TRAMP-ID: mp-995184 · Space group: C2/m (#12)
Basic Information
Formula
HC2
MP-ID
mp-995184
Elements
2
Sites
6
Density
1.4303
g/cm³
Volume
58.12
ų
Cell a
6.3329
Å
Cell b
6.3329
Å
Cell c
3.8140
Å
α Angle
84.92
°
β Angle
84.92
°
γ Angle
22.43
°
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 |
|---|---|---|---|
| 14.32 | 6.1866 | 99.9 | (1,1,0) |
| 23.42 | 3.7984 | 88.2 | (0,0,1) |
| 26.40 | 3.3757 | 100.0 | (1,1,1) |
| 28.67 | 3.1140 | 2.3 | (1,1,-1) |
| 28.86 | 3.0933 | 11.0 | (2,2,0) |
| 39.18 | 2.2991 | 7.4 | (2,2,-1) |
| 42.76 | 2.1147 | 10.4 | (2,1,0) |
| 43.90 | 2.0622 | 4.6 | (3,3,0) |
| 44.82 | 2.0223 | 5.0 | (1,0,-1) |
| 48.28 | 1.8851 | 1.3 | (2,1,1) |
| 48.28 | 1.8851 | 2.9 | (3,3,1) |
| 48.88 | 1.8634 | 10.8 | (1,1,2) |
| 50.35 | 1.8123 | 4.6 | (2,1,-1) |
| 51.60 | 1.7713 | 2.1 | (1,1,-2) |
| 52.41 | 1.7457 | 1.8 | (3,2,0) |
| 54.35 | 1.6879 | 3.7 | (2,2,2) |
| 56.60 | 1.6260 | 3.6 | (3,2,1) |
| 59.36 | 1.5570 | 1.0 | (2,2,-2) |
| 62.76 | 1.4804 | 2.4 | (1,0,-2) |
| 64.94 | 1.4361 | 1.2 | (4,3,0) |
| 71.98 | 1.3118 | 3.8 | (4,3,-1) |
| 76.42 | 1.2463 | 1.8 | (3,2,-2) |
| 77.51 | 1.2316 | 2.1 | (1,-1,0) |
| 79.10 | 1.2107 | 2.0 | (2,2,3) |
Energy Properties
Formation Energy/atom
0.04271
eV/atom
Energy/atom
-7.74048
eV/atom
Energy above Hull
0.1492
eV/atom
Uncorrected Energy
-7.2401
eV/atom
Volume/atom
9.69
ų
c/a Ratio
0.6023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.523
Family
Binary Alloy
Matrix Element
C · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-995184
Reference Citation
The crystal structure and related material properties of HC2 were obtained from the Materials Project database (MP-ID: mp-995184, 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_HC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33287035
_cell_length_b 6.33287035
_cell_length_c 3.81398744
_cell_angle_alpha 84.91866346
_cell_angle_beta 84.91866346
_cell_angle_gamma 22.42754125
_symmetry_Int_Tables_number 1
_chemical_formula_structural HC2
_chemical_formula_sum 'H2 C4'
_cell_volume 58.11846519
_cell_formula_units_Z 2
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
H H0 1 0.19337400 0.19337400 0.24924800 1.0
H H1 1 0.80662600 0.80662600 0.75075200 1.0
C C2 1 0.55658100 0.55658100 0.42654500 1.0
C C3 1 0.44341900 0.44341900 0.57345500 1.0
C C4 1 0.10887500 0.10887500 0.35850100 1.0
C C5 1 0.89112500 0.89112500 0.64149900 1.0
