Ti3C2

传统材料 TRA

MP-ID: mp-1094034 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti3C2

MP-ID

mp-1094034

Elements

Sites

Density

4.5216

g/cm³

Volume

123.12

Å³

Cell a

3.0666

Cell b

3.0666

Cell c

15.1172

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
11.71	7.5586	32.3	(0,0,0,2)
23.54	3.7793	12.1	(0,0,0,4)
33.75	2.6558	1.4	(1,0,-1,0)
34.28	2.6157	82.0	(1,0,-1,1)
35.63	2.5195	45.9	(0,0,0,6)
35.84	2.5056	51.0	(1,0,-1,2)
35.84	2.5056	25.5	(1,-1,0,2)
41.56	2.1729	100.0	(1,0,-1,4)
45.46	1.9953	51.6	(1,0,-1,5)
45.46	1.9953	25.8	(1,-1,0,5)
48.15	1.8896	2.3	(0,0,0,8)
49.89	1.8278	1.2	(1,0,-1,6)
54.79	1.6755	16.2	(1,0,-1,7)
60.09	1.5397	6.8	(1,0,-1,8)
60.09	1.5397	3.4	(1,-1,0,8)
60.37	1.5333	16.8	(1,1,-2,0)
60.37	1.5333	33.5	(2,-1,-1,0)
65.72	1.4208	1.7	(2,-1,-1,4)
65.78	1.4196	7.3	(1,0,-1,9)
65.78	1.4196	3.7	(1,-1,0,9)
71.30	1.3228	5.6	(2,0,-2,1)
71.30	1.3228	2.8	(2,-2,0,1)
71.86	1.3138	16.5	(1,0,-1,10)
72.11	1.3098	10.3	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-0.79599

eV/atom

Energy/atom

-12.53754

eV/atom

Energy above Hull

0.0509

eV/atom

Uncorrected Energy

-12.5375

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

4.9296

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.400

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.843

Family

Ti-based Alloy

Matrix Element

Ti · 0.600

Related Tasks

Related computation task IDs (2)

aaadvtbj aaaemine

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094034

Reference Citation

The crystal structure and related material properties of Ti3C2 were obtained from the Materials Project database (MP-ID: mp-1094034, 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_Ti3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06660463
_cell_length_b   3.06660463
_cell_length_c   15.11715007
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3C2
_chemical_formula_sum   'Ti6 C4'
_cell_volume   123.11648095
_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
  Ti  Ti0  1  0.66666700  0.33333300  0.34387771  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.84388220  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.65612229  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.15611780  1.0
  Ti  Ti4  1  0.00000000  -0.00000000  0.50000000  1.0
  Ti  Ti5  1  0.00000000  -0.00000000  -0.00000000  1.0
  C  C6  1  0.33333300  0.66666700  0.41410376  1.0
  C  C7  1  0.66666700  0.33333300  0.91409085  1.0
  C  C8  1  0.33333300  0.66666700  0.08590915  1.0
  C  C9  1  0.66666700  0.33333300  0.58589624  1.0

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