Ti(MoS2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025173 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti(MoS2)2

MP-ID

mp-1025173

Elements

Sites

Density

5.2285

g/cm³

Volume

116.88

Å³

Cell a

6.7486

Cell b

6.7486

Cell c

6.0475

α Angle

67.36

β Angle

67.36

γ Angle

27.53

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.72	6.0180	100.0	(1,1,0)
15.96	5.5523	2.5	(0,0,1)
16.90	5.2467	31.5	(1,1,1)
25.79	3.4550	15.2	(1,1,-1)
28.77	3.1029	4.0	(1,0,0)
29.62	3.0162	15.6	(1,1,2)
29.69	3.0090	11.4	(2,2,0)
31.56	2.8348	40.6	(1,0,1)
34.18	2.6233	32.2	(2,2,2)
34.52	2.5979	68.4	(1,0,-1)
35.45	2.5323	1.2	(2,1,1)
35.82	2.5072	12.1	(2,1,0)
39.31	2.2922	3.0	(2,2,-1)
40.84	2.2097	18.5	(1,1,-2)
41.35	2.1834	4.7	(3,3,1)
41.37	2.1827	7.2	(1,0,2)
42.16	2.1434	18.8	(2,1,2)
43.11	2.0984	45.0	(2,1,-1)
43.98	2.0588	22.4	(3,3,2)
44.64	2.0300	52.0	(3,2,1)
45.19	2.0065	3.9	(1,1,3)
45.20	2.0060	5.5	(3,3,0)
46.04	1.9713	21.7	(1,0,-2)
46.30	1.9610	12.0	(2,2,3)

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Energy Properties

Formation Energy/atom

-1.16856

eV/atom

Energy/atom

-7.75947

eV/atom

Energy above Hull

0.0958

eV/atom

Uncorrected Energy

-7.4720

eV/atom

Volume/atom

16.70

Å³

c/a Ratio

0.8961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7921

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006780

μB/Å³

Elastic Properties

K_VRH

104.193

GPa

G_VRH

65.901

GPa

Young's Modulus E

163.279

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.581

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.402

Lame λ

60.259

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.6271

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.136%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3644

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.809

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoqys aaadurhs aaadyolg aaaeptpg aaafblvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025173

Reference Citation

The crystal structure and related material properties of Ti(MoS2)2 were obtained from the Materials Project database (MP-ID: mp-1025173, 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_Ti(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74861459
_cell_length_b   6.74861459
_cell_length_c   6.04752222
_cell_angle_alpha   67.35971046
_cell_angle_beta   67.35971046
_cell_angle_gamma   27.52915078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(MoS2)2
_chemical_formula_sum   'Ti1 Mo2 S4'
_cell_volume   116.87755318
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  0.74099300  0.74099300  0.31494800  1.0
  Mo  Mo2  1  0.25900700  0.25900700  0.68505200  1.0
  S  S3  1  0.89077900  0.89077900  0.44330100  1.0
  S  S4  1  0.10922100  0.10922100  0.55669900  1.0
  S  S5  1  0.63870600  0.63870600  0.02578400  1.0
  S  S6  1  0.36129400  0.36129400  0.97421600  1.0

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