HC6

传统材料 TRA

MP-ID: mp-995202 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

HC6

MP-ID

mp-995202

Elements

Sites

Density

1.8499

g/cm³

Volume

131.19

Å³

Cell a

2.4646

Cell b

3.7547

Cell c

14.2969

α Angle

96.25

β Angle

94.00

γ Angle

90.16

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
6.23	14.1767	73.1	(0,0,1)
12.49	7.0883	16.4	(0,0,2)
18.78	4.7256	5.8	(0,0,3)
23.84	3.7322	8.9	(0,1,0)
23.98	3.7104	48.6	(0,1,-1)
25.13	3.5442	2.4	(0,0,4)
25.33	3.5158	2.6	(0,1,1)
25.73	3.4620	100.0	(0,1,-2)
28.82	3.0982	2.2	(0,1,-3)
31.55	2.8353	1.0	(0,0,5)
42.08	2.1475	5.1	(0,1,5)
42.63	2.1207	5.4	(1,0,3)
43.29	2.0901	5.3	(1,0,-4)
44.75	2.0252	4.6	(0,0,7)
45.60	1.9894	2.3	(1,1,1)
45.83	1.9801	3.2	(1,-1,-2)
47.76	1.9043	1.7	(1,1,2)
50.59	1.8043	8.8	(0,2,-3)
52.89	1.7310	2.4	(0,2,-4)
55.01	1.6692	1.8	(1,-1,5)
55.90	1.6448	1.3	(1,1,-6)
58.35	1.5815	1.1	(0,2,4)
62.83	1.4790	1.1	(1,2,0)
74.98	1.2666	1.7	(1,1,8)

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Energy Properties

Formation Energy/atom

0.04011

eV/atom

Energy/atom

-8.97968

eV/atom

Energy above Hull

0.0858

eV/atom

Uncorrected Energy

-8.3546

eV/atom

Volume/atom

9.37

Å³

c/a Ratio

5.8010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0134

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.857

Element Family

N/A

Solute Fraction

0.143

Interstitial Fraction

0.857

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.567

Family

Binary Alloy

Matrix Element

C · 0.857

Related Tasks

Related computation task IDs (3)

aaaceqog aaadayge aaadtykw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995202

Reference Citation

The crystal structure and related material properties of HC6 were obtained from the Materials Project database (MP-ID: mp-995202, 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_HC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.46457000
_cell_length_b   3.75467636
_cell_length_c   14.29684647
_cell_angle_alpha   96.24752953
_cell_angle_beta   93.99586375
_cell_angle_gamma   90.15848895
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HC6
_chemical_formula_sum   'H2 C12'
_cell_volume   131.18563940
_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  0.18243300  0.25249600  0.95464500  1.0
  H  H1  1  0.81756700  0.74750400  0.04535500  1.0
  C  C2  1  0.64116000  0.05659500  0.83587100  1.0
  C  C3  1  0.35884000  0.94340500  0.16412900  1.0
  C  C4  1  0.47777400  0.42047800  0.45185900  1.0
  C  C5  1  0.52222600  0.57952200  0.54814100  1.0
  C  C6  1  0.08257600  0.81749800  0.69184800  1.0
  C  C7  1  0.91742400  0.18250200  0.30815200  1.0
  C  C8  1  0.15869300  0.13184800  0.88145200  1.0
  C  C9  1  0.84130700  0.86815200  0.11854800  1.0
  C  C10  1  0.04328100  0.65816200  0.59574600  1.0
  C  C11  1  0.95671900  0.34183800  0.40425400  1.0
  C  C12  1  0.60168600  0.89619100  0.73915500  1.0
  C  C13  1  0.39831400  0.10380900  0.26084500  1.0

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