HC3

Traditional Materials TRA

MP-ID: mp-995200 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

HC3

MP-ID

mp-995200

Elements

Sites

Density

1.6815

g/cm³

Volume

73.16

Å³

Cell a

2.4639

Cell b

3.6640

Cell c

8.1074

α Angle

88.29

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.92	8.1038	100.0	(0,0,1)
21.94	4.0519	16.7	(0,0,2)
24.30	3.6623	87.0	(0,1,0)
26.41	3.3753	5.8	(0,1,1)
27.01	3.3007	98.9	(0,1,-1)
33.16	2.7013	3.7	(0,0,3)
40.92	2.2055	7.3	(0,1,3)
42.96	2.1053	12.7	(1,0,2)
44.73	2.0259	5.2	(0,0,4)
45.58	1.9901	5.1	(1,1,1)
49.61	1.8375	4.3	(1,1,2)
50.33	1.8131	2.0	(1,1,-2)
50.85	1.7956	1.2	(0,1,4)
51.49	1.7748	11.2	(0,2,-1)
52.25	1.7508	2.0	(0,1,-4)
54.36	1.6876	1.4	(0,2,2)
55.70	1.6503	2.1	(0,2,-2)
56.94	1.6172	3.9	(1,1,-3)
60.20	1.5371	1.5	(0,2,3)
64.13	1.4522	2.4	(1,2,1)
74.04	1.2805	4.3	(1,1,5)
74.19	1.2782	1.3	(1,2,-3)
77.48	1.2320	2.6	(2,0,0)
79.68	1.2034	1.3	(1,2,4)

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Energy Properties

Formation Energy/atom

0.05781

eV/atom

Energy/atom

-8.26639

eV/atom

Energy above Hull

0.1377

eV/atom

Uncorrected Energy

-7.7115

eV/atom

Volume/atom

9.14

Å³

c/a Ratio

3.2904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.750

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.550

Family

Binary Alloy

Matrix Element

C · 0.750

Related Tasks

Related computation task IDs (5)

aaadomle aaadwctb aaadynqj aaaeppes aaafblvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995200

Reference Citation

The crystal structure and related material properties of HC3 were obtained from the Materials Project database (MP-ID: mp-995200, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_HC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.46393300
_cell_length_b   3.66394700
_cell_length_c   8.10736718
_cell_angle_alpha   88.29339026
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HC3
_chemical_formula_sum   'H2 C6'
_cell_volume   73.15857491
_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  0.25000000  0.23987400  0.08050300  1.0
  H  H1  1  0.75000000  0.76012600  0.91949700  1.0
  C  C2  1  0.25000000  0.32253500  0.20883000  1.0
  C  C3  1  0.75000000  0.67746500  0.79117000  1.0
  C  C4  1  0.75000000  0.37438700  0.28882500  1.0
  C  C5  1  0.75000000  0.48476600  0.45876300  1.0
  C  C6  1  0.25000000  0.51523400  0.54123700  1.0
  C  C7  1  0.25000000  0.62561300  0.71117500  1.0

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