Zr9Ta(ReO)3

High-Entropy Materials HEA

MP-ID: mp-3292415 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr9Ta(ReO)3

MP-ID

mp-3292415

Elements

Sites

Density

9.7565

g/cm³

Volume

547.55

Å³

Cell a

8.5980

Cell b

8.5980

Cell c

8.5527

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.89	7.4461	97.5	(1,0,-1,0)
15.78	5.6159	4.1	(1,0,-1,1)
20.77	4.2764	3.5	(0,0,0,2)
23.90	3.7230	1.3	(2,0,-2,0)
24.00	3.7083	3.0	(1,0,-1,2)
26.10	3.4136	5.8	(2,0,-2,1)
29.46	3.0318	3.1	(2,-1,-1,2)
31.80	2.8144	8.4	(3,-1,-2,0)
33.52	2.6733	3.1	(3,-1,-2,1)
33.66	2.6624	26.1	(1,0,-1,3)
36.19	2.4820	17.4	(3,0,-3,0)
37.74	2.3837	93.2	(3,0,-3,1)
38.29	2.3509	100.0	(3,-1,-2,2)
39.83	2.2635	41.3	(2,0,-2,3)
42.03	2.1495	12.8	(4,-2,-2,0)
42.09	2.1467	9.4	(3,0,-3,2)
42.09	2.1467	4.7	(3,-3,0,2)
42.27	2.1382	16.8	(0,0,0,4)
44.06	2.0551	11.4	(1,0,-1,4)
45.17	2.0075	8.9	(4,-1,-3,1)
47.33	1.9205	7.6	(4,-2,-2,2)
47.49	1.9145	1.2	(2,-1,-1,4)
48.64	1.8720	6.4	(3,0,-3,3)
49.14	1.8542	5.3	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-1.33291

eV/atom

Energy/atom

-28.11350

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1135

eV/atom

Volume/atom

17.11

Å³

c/a Ratio

0.9947

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.563

Element Family

4d-TM

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

3.5450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7964

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfilj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292415

Reference Citation

The crystal structure and related material properties of Zr9Ta(ReO)3 were obtained from the Materials Project database (MP-ID: mp-3292415, 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_Zr9Ta(ReO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59798117
_cell_length_b   8.59798113
_cell_length_c   8.55271064
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Ta(ReO)3
_chemical_formula_sum   'Zr18 Ta2 Re6 O6'
_cell_volume   547.55455763
_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  0.45367531  0.90734860  0.25000000  1.0
  Zr  Zr1  1  0.54632469  0.09265140  0.75000000  1.0
  Zr  Zr2  1  0.09265140  0.54632469  0.25000000  1.0
  Zr  Zr3  1  0.90734860  0.45367531  0.75000000  1.0
  Zr  Zr4  1  0.45367414  0.54632586  0.25000000  1.0
  Zr  Zr5  1  0.54632586  0.45367414  0.75000000  1.0
  Zr  Zr6  1  0.20370841  0.40741572  0.56204151  1.0
  Zr  Zr7  1  0.79629159  0.59258428  0.43795849  1.0
  Zr  Zr8  1  0.59258428  0.79629159  0.56204151  1.0
  Zr  Zr9  1  0.79629159  0.59258428  0.06204151  1.0
  Zr  Zr10  1  0.40741572  0.20370841  0.43795849  1.0
  Zr  Zr11  1  0.20370841  0.40741572  0.93795849  1.0
  Zr  Zr12  1  0.20370802  0.79629198  0.56204167  1.0
  Zr  Zr13  1  0.40741572  0.20370841  0.06204151  1.0
  Zr  Zr14  1  0.79629198  0.20370802  0.43795833  1.0
  Zr  Zr15  1  0.59258428  0.79629159  0.93795849  1.0
  Zr  Zr16  1  0.79629198  0.20370802  0.06204167  1.0
  Zr  Zr17  1  0.20370802  0.79629198  0.93795833  1.0
  Ta  Ta18  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta19  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re20  1  0.11082871  0.22165337  0.25000000  1.0
  Re  Re21  1  0.88917129  0.77834663  0.75000000  1.0
  Re  Re22  1  0.77834663  0.88917129  0.25000000  1.0
  Re  Re23  1  0.22165337  0.11082871  0.75000000  1.0
  Re  Re24  1  0.11082492  0.88917508  0.25000000  1.0
  Re  Re25  1  0.88917508  0.11082492  0.75000000  1.0
  O  O26  1  0.50000000  0.00000000  0.00000000  1.0
  O  O27  1  0.00000000  0.50000000  0.00000000  1.0
  O  O28  1  0.50000000  0.00000000  0.50000000  1.0
  O  O29  1  0.50000000  0.50000000  0.00000000  1.0
  O  O30  1  0.00000000  0.50000000  0.50000000  1.0
  O  O31  1  0.50000000  0.50000000  0.50000000  1.0

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