Zr3V2(TcW)2

High-Entropy Materials HEA

MP-ID: mp-3294240 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr3V2(TcW)2

MP-ID

mp-3294240

Elements

Sites

Density

9.9850

g/cm³

Volume

312.40

Å³

Cell a

5.2455

Cell b

5.2765

Cell c

12.9873

α Angle

90.48

β Angle

89.42

γ Angle

119.64

Space Group

Point Group

Crystal System

Triclinic

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
6.81	12.9865	68.3	(0,0,1)
13.64	6.4933	6.9	(0,0,2)
19.36	4.5859	3.5	(0,1,0)
19.47	4.5589	8.5	(1,0,0)
19.52	4.5475	8.9	(1,-1,0)
20.52	4.3288	3.3	(0,0,3)
20.56	4.3190	8.0	(0,1,1)
20.60	4.3108	100.0	(1,0,1)
20.63	4.3063	3.0	(1,-1,1)
20.69	4.2924	3.0	(1,0,-1)
20.76	4.2778	25.5	(1,-1,-1)
23.71	3.7527	2.2	(0,1,-2)
23.77	3.7436	1.8	(1,-1,2)
23.77	3.7432	5.2	(1,0,2)
23.80	3.7391	31.1	(0,1,2)
23.93	3.7192	6.9	(1,0,-2)
24.01	3.7064	5.5	(1,-1,-2)
27.47	3.2466	1.9	(0,0,4)
28.30	3.1540	4.2	(0,1,-3)
28.31	3.1522	1.6	(1,-1,3)
28.33	3.1499	1.4	(1,0,3)
28.41	3.1419	3.7	(0,1,3)
28.53	3.1285	1.7	(1,0,-3)
28.62	3.1189	1.6	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.27743

eV/atom

Energy/atom

-28.17670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1767

eV/atom

Volume/atom

17.36

Å³

c/a Ratio

2.4759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

73.6222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.952%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3869

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294240

Reference Citation

The crystal structure and related material properties of Zr3V2(TcW)2 were obtained from the Materials Project database (MP-ID: mp-3294240, 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_Zr3V2(TcW)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24544791
_cell_length_b   5.27645780
_cell_length_c   12.98726588
_cell_angle_alpha   90.47650836
_cell_angle_beta   89.42309221
_cell_angle_gamma   119.64125643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3V2(TcW)2
_chemical_formula_sum   'Zr6 V4 Tc4 W4'
_cell_volume   312.39697458
_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
  Zr  Zr0  1  0.33315781  0.66398244  0.91855951  1.0
  Zr  Zr1  1  0.00317639  0.00312690  0.24742606  1.0
  Zr  Zr2  1  0.66675723  0.33327913  0.58369014  1.0
  Zr  Zr3  1  0.33221096  0.66649504  0.66800127  1.0
  Zr  Zr4  1  0.99775094  0.99740467  0.00118469  1.0
  Zr  Zr5  1  0.66748055  0.33628755  0.33145011  1.0
  V  V6  1  0.66437754  0.32910501  0.96023604  1.0
  V  V7  1  0.99845869  0.49910828  0.12275521  1.0
  V  V8  1  0.66647608  0.83433130  0.45770399  1.0
  V  V9  1  0.33443556  0.16589909  0.79456824  1.0
  Tc  Tc10  1  0.50193790  0.49853262  0.12228467  1.0
  Tc  Tc11  1  0.16691435  0.83475628  0.45742592  1.0
  Tc  Tc12  1  0.83109355  0.16657758  0.79517900  1.0
  Tc  Tc13  1  0.50164097  0.00236595  0.12233764  1.0
  W  W14  1  0.16702458  0.33473922  0.45726441  1.0
  W  W15  1  0.83175008  0.66349832  0.79521704  1.0
  W  W16  1  0.33633500  0.67023626  0.28865481  1.0
  W  W17  1  0.99901881  0.00027534  0.62606226  1.0

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