Zr2Re7Si4Os

High-Entropy Materials HEA

MP-ID: mp-3292468 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Zr2Re7Si4Os

MP-ID

mp-3292468

Elements

Sites

Density

13.6936

g/cm³

Volume

216.88

Å³

Cell a

7.3368

Cell b

7.3080

Cell c

4.0449

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
17.13	5.1778	64.6	(1,-1,0)
17.13	5.1775	65.7	(1,1,0)
24.36	3.6540	1.7	(0,2,0)
27.20	3.2786	2.6	(2,-1,0)
27.20	3.2785	2.4	(2,1,0)
27.27	3.2709	1.8	(1,-2,0)
27.27	3.2707	1.3	(1,2,0)
27.99	3.1876	54.9	(1,-1,1)
27.99	3.1875	55.3	(1,1,1)
35.24	2.5470	38.7	(2,-1,1)
35.24	2.5469	37.0	(2,1,1)
35.29	2.5434	40.5	(1,-2,1)
35.29	2.5433	40.8	(1,2,1)
38.83	2.3192	28.0	(3,-1,0)
38.83	2.3191	28.0	(3,1,0)
38.96	2.3119	24.5	(1,-3,0)
38.96	2.3119	24.1	(1,3,0)
41.41	2.1805	97.1	(2,-2,1)
41.41	2.1804	100.0	(2,2,1)
43.23	2.0928	5.9	(3,0,1)
43.36	2.0868	9.2	(0,3,1)
44.58	2.0324	7.4	(3,-2,0)
44.58	2.0323	6.8	(3,2,0)
44.65	2.0294	6.8	(2,-3,0)

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Energy Properties

Formation Energy/atom

-0.49810

eV/atom

Energy/atom

-36.24483

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2448

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

0.5513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Re · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

1.3793

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2219

smaller = more stable mixing

VEC

5.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfink

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292468

Reference Citation

The crystal structure and related material properties of Zr2Re7Si4Os were obtained from the Materials Project database (MP-ID: mp-3292468, 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_Zr2Re7Si4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33678950
_cell_length_b   7.30795635
_cell_length_c   4.04491623
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00293672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Re7Si4Os
_chemical_formula_sum   'Zr2 Re7 Si4 Os1'
_cell_volume   216.87601971
_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  0.49848722  0.49986628  0.00000000  1.0
  Zr  Zr1  1  0.99868898  0.00061162  0.50000000  1.0
  Re  Re2  1  0.40768750  0.84726764  0.50000000  1.0
  Re  Re3  1  0.09301275  0.33878704  0.00000000  1.0
  Re  Re4  1  0.90574877  0.65357396  0.00000000  1.0
  Re  Re5  1  0.16296148  0.58985438  0.50000000  1.0
  Re  Re6  1  0.84573153  0.41665806  0.50000000  1.0
  Re  Re7  1  0.34269146  0.08559829  0.00000000  1.0
  Re  Re8  1  0.65854746  0.90751224  0.00000000  1.0
  Si  Si9  1  0.70471373  0.71119321  0.50000000  1.0
  Si  Si10  1  0.29327010  0.28636552  0.50000000  1.0
  Si  Si11  1  0.20538813  0.78703141  0.00000000  1.0
  Si  Si12  1  0.78926376  0.21035123  0.00000000  1.0
  Os  Os13  1  0.59380714  0.16532912  0.50000000  1.0

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