Ti2V2SiAs

高熵材料 HEA

MP-ID: mp-3293992 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ti2V2SiAs

MP-ID

mp-3293992

Elements

Sites

Density

5.7335

g/cm³

Volume

174.14

Å³

Cell a

3.3621

Cell b

6.5507

Cell c

7.9066

α Angle

90.15

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
11.19	7.9065	28.1	(0,0,1)
17.56	5.0510	2.6	(0,1,-1)
17.61	5.0376	42.6	(0,1,1)
26.30	3.3887	4.0	(0,1,-2)
26.36	3.3806	5.4	(0,1,2)
27.23	3.2753	5.1	(0,2,0)
28.86	3.0940	11.7	(1,0,1)
29.49	3.0288	8.5	(0,2,-1)
29.55	3.0231	2.3	(0,2,1)
29.87	2.9912	19.9	(1,1,0)
31.98	2.7988	1.6	(1,1,-1)
32.00	2.7965	1.4	(1,1,1)
34.02	2.6355	6.0	(0,0,3)
35.04	2.5612	13.7	(1,0,2)
35.64	2.5188	1.0	(0,2,2)
36.72	2.4473	21.8	(0,1,-3)
36.79	2.4428	46.6	(0,1,3)
37.69	2.3867	54.0	(1,1,-2)
37.74	2.3839	79.3	(1,1,2)
38.37	2.3461	100.0	(1,2,0)
40.07	2.2504	79.4	(1,2,-1)
40.11	2.2480	77.2	(1,2,1)
42.94	2.1062	3.8	(0,3,-1)
43.00	2.1033	26.7	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.81161

eV/atom

Energy/atom

-13.73427

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7343

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

2.3517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.167

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

0.7681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2321

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293992

Reference Citation

The crystal structure and related material properties of Ti2V2SiAs were obtained from the Materials Project database (MP-ID: mp-3293992, 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_Ti2V2SiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36213751
_cell_length_b   6.55065851
_cell_length_c   7.90655980
_cell_angle_alpha   90.15450310
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2V2SiAs
_chemical_formula_sum   'Ti4 V4 Si2 As2'
_cell_volume   174.13513748
_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  0.25000000  0.54695591  0.16294303  1.0
  Ti  Ti1  1  0.75000000  0.45304409  0.83705697  1.0
  Ti  Ti2  1  0.75000000  0.94615307  0.67007698  1.0
  Ti  Ti3  1  0.25000000  0.05384693  0.32992302  1.0
  V  V4  1  0.25000000  0.62817049  0.56121448  1.0
  V  V5  1  0.75000000  0.37182951  0.43878552  1.0
  V  V6  1  0.75000000  0.87420924  0.05851762  1.0
  V  V7  1  0.25000000  0.12579076  0.94148238  1.0
  Si  Si8  1  0.25000000  0.74932724  0.86111774  1.0
  Si  Si9  1  0.75000000  0.25067276  0.13888226  1.0
  As  As10  1  0.75000000  0.75132905  0.35916298  1.0
  As  As11  1  0.25000000  0.24867095  0.64083702  1.0

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