Zr5(Re5Tc3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295074 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zr5(Re5Tc3)3

MP-ID

mp-3295074

Elements

Sites

Density

14.8785

g/cm³

Volume

461.07

Å³

Cell a

8.4353

Cell b

8.4353

Cell c

8.4353

α Angle

109.53

β Angle

109.53

γ Angle

109.53

Space Group

R3m

Point Group

Crystal System

Trigonal

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
12.88	6.8754	1.9	(1,0,0)
18.23	4.8667	1.5	(1,1,-1)
22.35	3.9778	10.9	(2,-1,-1)
22.37	3.9750	30.4	(2,0,-1)
22.41	3.9668	7.4	(1,1,0)
25.86	3.4449	3.2	(2,0,-2)
25.92	3.4377	3.0	(2,0,0)
25.92	3.4377	1.5	(0,0,2)
28.99	3.0799	5.6	(2,1,-2)
29.03	3.0761	1.2	(2,1,-1)
31.83	2.8118	1.2	(3,-1,-1)
31.83	2.8118	2.3	(1,1,-3)
31.92	2.8040	4.3	(1,1,1)
34.44	2.6041	2.1	(3,-1,-2)
34.45	2.6033	1.1	(3,0,-2)
34.54	2.5971	2.2	(2,1,0)
36.94	2.4334	18.0	(2,2,-2)
39.23	2.2966	28.7	(3,0,-3)
39.24	2.2961	44.1	(3,-2,-2)
39.27	2.2945	100.0	(3,1,-2)
39.31	2.2918	47.1	(3,0,0)
39.31	2.2918	35.1	(0,3,0)
41.53	2.1747	1.1	(3,1,-1)
43.58	2.0769	21.7	(4,-1,-2)

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Energy Properties

Formation Energy/atom

-0.27637

eV/atom

Energy/atom

-39.36568

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3657

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0754

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.517

Element Family

5d-TM

Solute Fraction

0.483

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3738

J/mol·K

Ω Parameter

5.2550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2153

smaller = more stable mixing

VEC

5.862

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9168

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295074

Reference Citation

The crystal structure and related material properties of Zr5(Re5Tc3)3 were obtained from the Materials Project database (MP-ID: mp-3295074, 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…

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Raw CIF Data

# generated using pymatgen
data_Zr5(Re5Tc3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43525450
_cell_length_b   8.43525399
_cell_length_c   8.43525379
_cell_angle_alpha   109.52714387
_cell_angle_beta   109.52714336
_cell_angle_gamma   109.52714155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5(Re5Tc3)3
_chemical_formula_sum   'Zr5 Re15 Tc9'
_cell_volume   461.07349226
_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  0.99919451  0.99919451  0.99919451  1.0
  Zr  Zr1  1  0.62413593  0.99963537  0.99963537  1.0
  Zr  Zr2  1  0.99963537  0.62413593  0.99963537  1.0
  Zr  Zr3  1  0.99963537  0.99963537  0.62413593  1.0
  Zr  Zr4  1  0.37366876  0.37366876  0.37366876  1.0
  Re  Re5  1  0.60432314  0.60432314  0.27856671  1.0
  Re  Re6  1  0.27856671  0.60432314  0.60432314  1.0
  Re  Re7  1  0.60432314  0.27856671  0.60432314  1.0
  Re  Re8  1  0.37725645  0.19560931  0.00090886  1.0
  Re  Re9  1  0.18022415  0.80545929  0.80545929  1.0
  Re  Re10  1  0.37725645  0.00090886  0.19560931  1.0
  Re  Re11  1  0.19560931  0.37725645  0.00090886  1.0
  Re  Re12  1  0.00090886  0.37725645  0.19560931  1.0
  Re  Re13  1  0.80545929  0.18022415  0.80545929  1.0
  Re  Re14  1  0.80545929  0.80545929  0.18022415  1.0
  Re  Re15  1  0.00090886  0.19560931  0.37725645  1.0
  Re  Re16  1  0.19560931  0.00090886  0.37725645  1.0
  Re  Re17  1  0.62181472  0.62181472  0.81582113  1.0
  Re  Re18  1  0.81582113  0.62181472  0.62181472  1.0
  Re  Re19  1  0.62181472  0.81582113  0.62181472  1.0
  Tc  Tc20  1  0.39667359  0.67719669  0.00125121  1.0
  Tc  Tc21  1  0.72114093  0.32349331  0.32349331  1.0
  Tc  Tc22  1  0.39667359  0.00125121  0.67719669  1.0
  Tc  Tc23  1  0.67719669  0.39667359  0.00125121  1.0
  Tc  Tc24  1  0.00125121  0.39667359  0.67719669  1.0
  Tc  Tc25  1  0.32349331  0.72114093  0.32349331  1.0
  Tc  Tc26  1  0.32349331  0.32349331  0.72114093  1.0
  Tc  Tc27  1  0.00125121  0.67719669  0.39667359  1.0
  Tc  Tc28  1  0.67719669  0.00125121  0.39667359  1.0

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