C

弹性数据 ELA

MP-ID: mp-1008395 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

MP-ID

mp-1008395

Elements

Sites

Density

3.3728

g/cm³

Volume

23.65

Å³

Cell a

2.4960

Cell b

3.3217

Cell c

3.3217

α Angle

81.89

β Angle

67.93

γ Angle

67.93

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 9)

2θ	d (Å)	I	hkl
29.01	3.0784	29.0	(0,1,0)
41.48	2.1767	100.0	(0,1,1)
41.71	2.1654	86.3	(1,1,1)
60.11	1.5392	9.3	(0,2,0)
60.29	1.5351	16.2	(1,2,1)
68.11	1.3767	11.8	(0,2,1)
75.83	1.2545	45.8	(1,2,2)
76.30	1.2480	12.0	(2,1,1)
83.60	1.1566	1.2	(2,2,1)

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Energy Properties

Formation Energy/atom

0.33508

eV/atom

Energy/atom

-9.61215

eV/atom

Energy above Hull

0.3351

eV/atom

Uncorrected Energy

-8.8936

eV/atom

Volume/atom

5.91

Å³

c/a Ratio

1.3308

Electronic Properties

Metallic

Non-metal

Band Gap

2.484

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

401.484

GPa

G_VRH

421.283

GPa

Young's Modulus E

936.343

GPa

Poisson Ratio ν

0.111

Pugh Ratio K/G

0.953

Vickers Hardness Est.

69.588

GPa

Ductility

Ductile

Anisotropy

0.156

Lame λ

120.629

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 1.000

Element Family

Metalloid-Nonmetal

Solute Fraction

0.000

Interstitial Fraction

1.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1560

Homogeneous Poisson ν

0.1110

Debye Temperature

2,013.1

Sound Velocity

12,230.2

m/s

Homogeneity

0.1110

Related Tasks

Related computation task IDs (6)

aaacisqd aaaddmjv aaadittl aaadricu aaaeoayv aaafxbhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008395

Reference Citation

The crystal structure and related material properties of C were obtained from the Materials Project database (MP-ID: mp-1008395, 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_C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.49600394
_cell_length_b   3.32172253
_cell_length_c   3.32172253
_cell_angle_alpha   81.88517094
_cell_angle_beta   67.93184271
_cell_angle_gamma   67.93184271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C
_chemical_formula_sum   C4
_cell_volume   23.65296108
_cell_formula_units_Z   4
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
  C  C0  1  0.18021801  0.63956498  -0.00000000  1.0
  C  C1  1  0.81978199  0.36043502  -0.00000000  1.0
  C  C2  1  0.81978199  -0.00000000  0.36043502  1.0
  C  C3  1  0.18021801  0.00000000  0.63956498  1.0

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