ZrMn5Si7Ni16

High-Entropy Materials HEA

MP-ID: mp-3292326 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

ZrMn5Si7Ni16

MP-ID

mp-3292326

Elements

Sites

Density

7.3147

g/cm³

Volume

340.89

Å³

Cell a

7.8310

Cell b

7.8614

Cell c

7.8310

α Angle

59.87

β Angle

60.26

γ Angle

59.87

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
13.83	6.4021	7.6	(1,0,0)
15.94	5.5589	5.1	(1,1,0)
16.07	5.5158	6.9	(1,0,1)
22.62	3.9307	2.4	(1,0,-1)
26.61	3.3497	1.6	(2,1,0)
26.77	3.3308	1.3	(2,0,1)
27.87	3.2011	10.8	(2,0,0)
32.21	2.7794	11.0	(2,2,0)
32.46	2.7579	8.3	(2,0,2)
35.32	2.5412	5.0	(3,1,1)
36.13	2.4860	4.4	(2,1,-1)
36.19	2.4821	1.6	(3,2,1)
36.36	2.4706	1.0	(1,-1,2)
36.36	2.4706	1.0	(2,-1,1)
39.77	2.2664	23.4	(3,1,0)
39.93	2.2576	11.8	(3,0,1)
42.25	2.1390	64.8	(3,2,0)
42.35	2.1340	78.4	(3,0,0)
42.56	2.1242	33.0	(3,0,2)
46.19	1.9654	56.1	(2,0,-2)
46.38	1.9577	100.0	(2,-2,0)
48.45	1.8788	1.9	(1,-1,-3)
48.45	1.8788	13.6	(2,1,-2)
48.54	1.8755	13.8	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.57896

eV/atom

Energy/atom

-12.62345

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-12.6235

eV/atom

Volume/atom

11.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0237

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.058740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.241

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0904

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0656

J/mol·K

Ω Parameter

0.4251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1638

smaller = more stable mixing

VEC

7.828

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.166

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7866

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfihy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292326

Reference Citation

The crystal structure and related material properties of ZrMn5Si7Ni16 were obtained from the Materials Project database (MP-ID: mp-3292326, 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_ZrMn5Si7Ni16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83101630
_cell_length_b   7.86143267
_cell_length_c   7.83101683
_cell_angle_alpha   59.87143431
_cell_angle_beta   60.25713533
_cell_angle_gamma   59.87143278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn5Si7Ni16
_chemical_formula_sum   'Zr1 Mn5 Si7 Ni16'
_cell_volume   340.88652930
_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  0.30868969  0.69131031  0.30868969  1.0
  Mn  Mn1  1  0.30295611  0.69704389  0.69931842  1.0
  Mn  Mn2  1  0.69931842  0.30068158  0.30295611  1.0
  Mn  Mn3  1  0.69931842  0.69704389  0.30295611  1.0
  Mn  Mn4  1  0.30295611  0.30068158  0.69931842  1.0
  Mn  Mn5  1  0.68920643  0.31079357  0.68920643  1.0
  Si  Si6  1  0.00150921  0.99849079  0.00150921  1.0
  Si  Si7  1  0.99973728  0.50026272  0.99973728  1.0
  Si  Si8  1  0.50485143  0.00469990  0.99530010  1.0
  Si  Si9  1  0.99530010  0.49514857  0.50485143  1.0
  Si  Si10  1  0.49973728  0.00026272  0.49973728  1.0
  Si  Si11  1  0.99530010  0.00469990  0.50485143  1.0
  Si  Si12  1  0.50485143  0.49514857  0.99530010  1.0
  Ni  Ni13  1  0.33234579  0.33107013  0.33234579  1.0
  Ni  Ni14  1  0.99576170  0.66765421  0.66892987  1.0
  Ni  Ni15  1  0.66636263  0.99928100  0.66636263  1.0
  Ni  Ni16  1  0.66892987  0.66765421  0.99576170  1.0
  Ni  Ni17  1  0.33234579  0.00423830  0.33234579  1.0
  Ni  Ni18  1  0.33200426  0.33363737  0.00071900  1.0
  Ni  Ni19  1  0.00071900  0.33363737  0.33200426  1.0
  Ni  Ni20  1  0.66636263  0.66799574  0.66636263  1.0
  Ni  Ni21  1  0.11774235  0.11871814  0.11774235  1.0
  Ni  Ni22  1  0.35420383  0.88225765  0.88128186  1.0
  Ni  Ni23  1  0.88261623  0.35238437  0.88261623  1.0
  Ni  Ni24  1  0.88128186  0.88225765  0.35420383  1.0
  Ni  Ni25  1  0.11774235  0.64579617  0.11774235  1.0
  Ni  Ni26  1  0.11761783  0.11738377  0.64761563  1.0
  Ni  Ni27  1  0.64761563  0.11738377  0.11761783  1.0
  Ni  Ni28  1  0.88261623  0.88238217  0.88261623  1.0

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