Ti3GeC2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1095505 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti3GeC2

MP-ID

mp-1095505

Elements

Sites

Density

5.4090

g/cm³

Volume

147.52

Å³

Cell a

3.0923

Cell b

3.0923

Cell c

17.8136

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

Yes

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
9.93	8.9068	7.4	(0,0,0,2)
19.94	4.4534	2.4	(0,0,0,4)
33.46	2.6780	11.1	(1,0,-1,0)
33.46	2.6780	5.6	(1,-1,0,0)
33.85	2.6483	14.5	(1,0,-1,1)
33.85	2.6483	7.3	(1,-1,0,1)
34.99	2.5646	4.2	(1,0,-1,2)
34.99	2.5646	2.1	(1,-1,0,2)
36.82	2.4412	3.9	(1,0,-1,3)
36.82	2.4412	2.0	(1,-1,0,3)
39.26	2.2950	100.0	(1,0,-1,4)
39.26	2.2950	50.0	(1,-1,0,4)
40.51	2.2267	28.5	(0,0,0,8)
42.22	2.1407	28.3	(1,0,-1,5)
45.62	1.9886	2.7	(1,0,-1,6)
45.62	1.9886	1.3	(1,-1,0,6)
49.40	1.8448	2.8	(1,0,-1,7)
51.29	1.7814	2.3	(0,0,0,10)
53.52	1.7122	15.5	(1,0,-1,8)
57.94	1.5917	7.7	(1,0,-1,9)
57.94	1.5917	3.9	(1,-1,0,9)
59.82	1.5462	12.4	(1,1,-2,0)
59.82	1.5462	24.7	(2,-1,-1,0)
70.30	1.3390	1.4	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-0.93820

eV/atom

Energy/atom

-13.03482

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0348

eV/atom

Volume/atom

12.29

Å³

c/a Ratio

5.7606

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

K_VRH

173.577

GPa

G_VRH

124.059

GPa

Young's Modulus E

300.569

GPa

Poisson Ratio ν

0.211

Pugh Ratio K/G

1.399

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.030

Lame λ

90.871

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.154%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4524

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-83.691

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmrju aaadsqja aaaekqrn aaaeukzi aaafscqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095505

Reference Citation

The crystal structure and related material properties of Ti3GeC2 were obtained from the Materials Project database (MP-ID: mp-1095505, 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_Ti3GeC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09232207
_cell_length_b   3.09232207
_cell_length_c   17.81360626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3GeC2
_chemical_formula_sum   'Ti6 Ge2 C4'
_cell_volume   147.52036012
_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  0.33333300  0.66666700  0.36700456  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.63299544  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.86700456  1.0
  Ti  Ti3  1  0.33333300  0.66666700  0.13299544  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge6  1  0.00000000  0.00000000  0.25000000  1.0
  Ge  Ge7  1  -0.00000000  0.00000000  0.75000000  1.0
  C  C8  1  0.33333300  0.66666700  0.92797800  1.0
  C  C9  1  0.66666700  0.33333300  0.07202200  1.0
  C  C10  1  0.66666700  0.33333300  0.42797800  1.0
  C  C11  1  0.33333300  0.66666700  0.57202200  1.0

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