TaTi(VP)2

高熵材料 HEA

MP-ID: mp-3295678 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

TaTi(VP)2

MP-ID

mp-3295678

Elements

Sites

Density

7.9607

g/cm³

Volume

163.81

Å³

Cell a

3.3710

Cell b

6.3498

Cell c

7.6532

α Angle

90.62

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
11.56	7.6527	38.1	(0,0,1)
13.95	6.3495	100.0	(0,1,0)
18.06	4.9127	18.9	(0,1,-1)
23.25	3.8264	5.8	(0,0,2)
27.34	3.2617	14.6	(0,1,2)
28.11	3.1747	19.3	(0,2,0)
28.94	3.0849	30.8	(1,0,1)
30.01	2.9774	2.4	(1,1,0)
30.36	2.9437	15.9	(0,2,-1)
32.21	2.7795	24.8	(1,1,-1)
32.32	2.7700	21.5	(1,1,1)
35.18	2.5509	13.2	(0,0,3)
35.49	2.5294	18.2	(1,0,2)
36.99	2.4304	16.1	(0,2,2)
37.87	2.3759	35.7	(0,1,-3)
38.16	2.3582	37.0	(0,1,3)
38.21	2.3556	75.8	(1,1,-2)
38.40	2.3440	53.0	(1,1,2)
38.97	2.3111	47.1	(1,2,0)
40.69	2.2173	36.5	(1,2,-1)
40.88	2.2076	61.3	(1,2,1)
42.72	2.1165	4.6	(0,3,0)
44.28	2.0456	22.6	(0,3,-1)
44.54	2.0343	2.4	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.03097

eV/atom

Energy/atom

-18.98312

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9831

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

2.2703

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0090

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.8279

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2936

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295678

Reference Citation

The crystal structure and related material properties of TaTi(VP)2 were obtained from the Materials Project database (MP-ID: mp-3295678, 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_TaTi(VP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37094546
_cell_length_b   6.34982122
_cell_length_c   7.65316218
_cell_angle_alpha   90.62012920
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi(VP)2
_chemical_formula_sum   'Ta2 Ti2 V4 P4'
_cell_volume   163.80558380
_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
  Ta  Ta0  1  0.25000000  0.54133808  0.16790931  1.0
  Ta  Ta1  1  0.75000000  0.45866192  0.83209069  1.0
  Ti  Ti2  1  0.75000000  0.95911656  0.66772533  1.0
  Ti  Ti3  1  0.25000000  0.04088344  0.33227467  1.0
  V  V4  1  0.25000000  0.63348050  0.55693121  1.0
  V  V5  1  0.75000000  0.36651950  0.44306879  1.0
  V  V6  1  0.75000000  0.86279647  0.05823151  1.0
  V  V7  1  0.25000000  0.13720353  0.94176849  1.0
  P  P8  1  0.25000000  0.76288471  0.85521466  1.0
  P  P9  1  0.75000000  0.23711529  0.14478534  1.0
  P  P10  1  0.75000000  0.74918064  0.36172157  1.0
  P  P11  1  0.25000000  0.25081936  0.63827843  1.0

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