Zr4Ta2CrRe5

高熵材料 HEA

MP-ID: mp-3293696 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Zr4Ta2CrRe5

MP-ID

mp-3293696

Elements

Sites

Density

13.2698

g/cm³

Volume

213.96

Å³

Cell a

5.3326

Cell b

5.2675

Cell c

8.7201

α Angle

90.00

β Angle

90.00

γ Angle

119.13

Space Group

Point Group

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
10.14	8.7201	12.3	(0,0,1)
19.05	4.6581	24.1	(1,0,0)
19.29	4.6012	18.9	(0,1,0)
19.43	4.5694	36.8	(1,-1,0)
20.37	4.3601	20.9	(0,0,2)
21.63	4.1086	4.9	(1,0,1)
21.84	4.0695	4.3	(0,1,1)
21.96	4.0474	37.3	(1,-1,1)
28.03	3.1832	5.3	(1,0,2)
28.20	3.1649	6.2	(0,1,2)
28.29	3.1544	2.8	(1,-1,2)
30.76	2.9067	2.1	(0,0,3)
33.38	2.6846	4.1	(1,1,0)
33.62	2.6657	16.0	(2,-1,0)
34.04	2.6337	14.3	(1,-2,0)
34.97	2.5658	1.5	(1,1,1)
35.21	2.5492	2.2	(2,-1,1)
35.61	2.5212	2.2	(1,-2,1)
36.43	2.4660	26.6	(1,0,3)
36.57	2.4574	25.0	(0,1,3)
36.64	2.4525	51.0	(1,-1,3)
38.66	2.3290	3.3	(2,0,0)
39.16	2.3006	3.7	(0,2,0)
39.42	2.2860	100.0	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.35262

eV/atom

Energy/atom

-39.12840

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.1284

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

1.6352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

2.5933

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2514

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293696

Reference Citation

The crystal structure and related material properties of Zr4Ta2CrRe5 were obtained from the Materials Project database (MP-ID: mp-3293696, 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_Zr4Ta2CrRe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33260927
_cell_length_b   5.26754264
_cell_length_c   8.72012081
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.13165415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Ta2CrRe5
_chemical_formula_sum   'Zr4 Ta2 Cr1 Re5'
_cell_volume   213.96115191
_cell_formula_units_Z   1
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  0.33080450  0.66453203  0.44009613  1.0
  Zr  Zr1  1  0.66956520  0.33423236  0.94189253  1.0
  Zr  Zr2  1  0.66956520  0.33423236  0.55810747  1.0
  Zr  Zr3  1  0.33080450  0.66453203  0.05990387  1.0
  Ta  Ta4  1  0.65965550  0.83049360  0.75000000  1.0
  Ta  Ta5  1  0.34298442  0.16965131  0.25000000  1.0
  Cr  Cr6  1  0.83661289  0.17348774  0.25000000  1.0
  Re  Re7  1  0.16508154  0.33880858  0.75000000  1.0
  Re  Re8  1  0.16509439  0.82883821  0.75000000  1.0
  Re  Re9  1  0.83532774  0.65837076  0.25000000  1.0
  Re  Re10  1  0.99725306  0.00141101  0.49508391  1.0
  Re  Re11  1  0.99725306  0.00141101  0.00491609  1.0

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