C

Traditional Materials TRA

MP-ID: mp-624889 · Space group: Cmme (#67)

Materials Project API

Basic Information

Formula

MP-ID

mp-624889

Elements

Sites

Density

2.3338

g/cm³

Volume

68.37

Å³

Cell a

3.5492

Cell b

3.5492

Cell c

5.4313

α Angle

90.00

β Angle

90.00

γ Angle

92.25

Space Group

Cmme

Point Group

mmm

Crystal System

Orthorhombic

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
16.32	5.4313	100.0	(0,0,1)
30.09	2.9695	44.3	(1,0,1)
32.98	2.7157	23.0	(0,0,2)
36.53	2.4599	20.8	(1,1,0)
38.91	2.3146	8.0	(1,-1,1)
40.25	2.2408	9.6	(1,1,1)
48.91	1.8622	7.6	(1,-1,2)
50.40	1.8105	4.3	(0,0,3)
51.54	1.7733	4.6	(2,0,0)
54.43	1.6857	5.2	(2,0,1)
57.12	1.6125	3.6	(1,0,3)
59.87	1.5450	3.2	(2,-1,1)
61.81	1.5009	5.6	(2,1,1)
63.84	1.4581	2.2	(1,1,3)
74.12	1.2793	3.8	(2,-2,0)
74.97	1.2668	1.9	(2,0,3)
79.65	1.2037	1.1	(2,-1,3)
80.00	1.1994	5.6	(1,-1,4)
81.37	1.1825	2.2	(2,1,3)
83.54	1.1573	1.5	(2,-2,2)
83.73	1.1551	2.1	(3,0,1)
85.57	1.1350	1.9	(3,-1,0)
87.88	1.1110	1.2	(3,-1,1)
88.13	1.1085	4.4	(3,1,0)

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Energy Properties

Formation Energy/atom

1.25608

eV/atom

Energy/atom

-8.69116

eV/atom

Energy above Hull

1.2561

eV/atom

Uncorrected Energy

-7.9726

eV/atom

Volume/atom

8.55

Å³

c/a Ratio

1.5303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

1.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.373

Family

Pure Metal

Matrix Element

C · 1.000

Related Tasks

Related computation task IDs (4)

aaadopjb aaadwehj aaadyjwd aaaeptqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-624889

Reference Citation

The crystal structure and related material properties of C were obtained from the Materials Project database (MP-ID: mp-624889, 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_C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54923433
_cell_length_b   3.54923433
_cell_length_c   5.43134400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.25091631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C
_chemical_formula_sum   C8
_cell_volume   68.36619810
_cell_formula_units_Z   8
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  0.25000000  0.25000000  0.13066100  1.0
  C  C1  1  0.89178200  0.39178200  0.76336400  1.0
  C  C2  1  0.75000000  0.75000000  0.13066100  1.0
  C  C3  1  0.25000000  0.25000000  0.86933900  1.0
  C  C4  1  0.75000000  0.75000000  0.86933900  1.0
  C  C5  1  0.60821800  0.10821800  0.76336400  1.0
  C  C6  1  0.10821800  0.60821800  0.23663600  1.0
  C  C7  1  0.39178200  0.89178200  0.23663600  1.0

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