Ta4Nb5(NiP2)2

High-Entropy Materials HEA

MP-ID: mp-3292731 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Ta4Nb5(NiP2)2

MP-ID

mp-3292731

Elements

Sites

Density

10.4035

g/cm³

Volume

456.37

Å³

Cell a

11.4567

Cell b

11.4567

Cell c

3.4770

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
7.72	11.4567	13.5	(1,0,0)
10.92	8.1011	2.3	(1,1,0)
17.31	5.1236	12.0	(2,1,0)
23.29	3.8189	1.4	(3,0,0)
24.57	3.6229	1.6	(3,1,0)
26.80	3.3271	1.7	(1,0,1)
27.92	3.1951	5.0	(1,1,1)
30.07	2.9723	2.2	(2,0,1)
31.09	2.8770	5.5	(2,1,1)
31.23	2.8642	11.7	(4,0,0)
32.22	2.7787	13.2	(4,1,0)
33.18	2.7004	1.5	(3,3,0)
33.98	2.6383	6.5	(2,2,1)
34.90	2.5710	1.1	(3,0,1)
35.03	2.5618	1.2	(4,2,0)
35.79	2.5086	23.2	(3,1,1)
38.38	2.3456	100.0	(3,2,1)
39.32	2.2913	6.3	(4,3,0)
40.13	2.2468	26.4	(5,1,0)
40.82	2.2107	9.9	(4,0,1)
41.61	2.1707	2.7	(4,1,1)
43.90	2.0624	5.3	(4,2,1)
44.75	2.0253	10.2	(4,4,0)
47.62	1.9095	4.2	(6,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.77479

eV/atom

Energy/atom

-25.97542

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.9754

eV/atom

Volume/atom

15.21

Å³

c/a Ratio

0.3035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.267

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3398

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1390

J/mol·K

Ω Parameter

0.8010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2806

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9665

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfixn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292731

Reference Citation

The crystal structure and related material properties of Ta4Nb5(NiP2)2 were obtained from the Materials Project database (MP-ID: mp-3292731, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ta4Nb5(NiP2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45667513
_cell_length_b   11.45667513
_cell_length_c   3.47696139
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Nb5(NiP2)2
_chemical_formula_sum   'Ta8 Nb10 Ni4 P8'
_cell_volume   456.36997537
_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  0.39695883  0.68465859  0.50000000  1.0
  Ta  Ta1  1  0.60304117  0.31534141  0.50000000  1.0
  Ta  Ta2  1  0.68465859  0.60304117  0.50000000  1.0
  Ta  Ta3  1  0.31534141  0.39695883  0.50000000  1.0
  Ta  Ta4  1  0.10174102  0.39890862  0.00000000  1.0
  Ta  Ta5  1  0.39890862  0.89825898  0.00000000  1.0
  Ta  Ta6  1  0.60109138  0.10174102  0.00000000  1.0
  Ta  Ta7  1  0.89825898  0.60109138  0.00000000  1.0
  Nb  Nb8  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb9  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb10  1  0.10212467  0.18486670  0.50000000  1.0
  Nb  Nb11  1  0.18486670  0.89787533  0.50000000  1.0
  Nb  Nb12  1  0.81513330  0.10212467  0.50000000  1.0
  Nb  Nb13  1  0.89787533  0.81513330  0.50000000  1.0
  Nb  Nb14  1  0.39399572  0.10755587  0.50000000  1.0
  Nb  Nb15  1  0.10755587  0.60600428  0.50000000  1.0
  Nb  Nb16  1  0.89244413  0.39399572  0.50000000  1.0
  Nb  Nb17  1  0.60600428  0.89244413  0.50000000  1.0
  Ni  Ni18  1  0.26492203  0.23724141  0.00000000  1.0
  Ni  Ni19  1  0.23724141  0.73507797  0.00000000  1.0
  Ni  Ni20  1  0.76275859  0.26492203  0.00000000  1.0
  Ni  Ni21  1  0.73507797  0.76275859  0.00000000  1.0
  P  P22  1  0.22709415  0.05418895  0.00000000  1.0
  P  P23  1  0.05418895  0.77290585  0.00000000  1.0
  P  P24  1  0.94581105  0.22709415  0.00000000  1.0
  P  P25  1  0.77290585  0.94581105  0.00000000  1.0
  P  P26  1  0.27434639  0.55268325  0.00000000  1.0
  P  P27  1  0.72565361  0.44731675  0.00000000  1.0
  P  P28  1  0.55268325  0.72565361  0.00000000  1.0
  P  P29  1  0.44731675  0.27434639  0.00000000  1.0

Get direct link