MnZnGaPd5

High-Entropy Materials HEA

MP-ID: mp-3296632 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

MnZnGaPd5

MP-ID

mp-3296632

Elements

Sites

Density

10.2841

g/cm³

Volume

233.21

Å³

Cell a

4.0835

Cell b

5.4184

Cell c

10.5404

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
8.39	10.5404	1.1	(0,0,1)
21.76	4.0835	1.5	(1,0,0)
23.55	3.7779	3.9	(0,1,2)
27.64	3.2279	1.8	(1,0,2)
28.65	3.1154	2.5	(1,1,1)
30.32	2.9480	1.8	(0,1,3)
32.28	2.7731	8.3	(1,1,2)
37.32	2.4095	1.1	(0,2,2)
37.63	2.3902	4.2	(1,1,3)
37.97	2.3697	6.3	(0,1,4)
39.94	2.2575	53.2	(1,2,0)
40.75	2.2141	100.0	(1,0,4)
40.88	2.2075	55.5	(1,2,1)
42.12	2.1454	26.7	(0,2,3)
43.62	2.0752	4.0	(1,2,2)
44.19	2.0496	3.1	(1,1,4)
44.37	2.0417	43.7	(2,0,0)
48.17	1.8890	27.8	(0,2,4)
50.83	1.7962	1.0	(2,1,2)
51.32	1.7802	1.4	(0,3,1)
51.63	1.7704	2.0	(1,1,5)
53.45	1.7144	1.4	(1,2,4)
54.95	1.6711	1.2	(0,1,6)
55.21	1.6637	7.9	(0,2,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.59366

eV/atom

Energy/atom

-19.32354

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3235

eV/atom

Volume/atom

14.58

Å³

c/a Ratio

2.5812

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.1857

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.4967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.411%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2648

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.177

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahforo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296632

Reference Citation

The crystal structure and related material properties of MnZnGaPd5 were obtained from the Materials Project database (MP-ID: mp-3296632, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MnZnGaPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08345628
_cell_length_b   5.41837608
_cell_length_c   10.54039240
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnGaPd5
_chemical_formula_sum   'Mn2 Zn2 Ga2 Pd10'
_cell_volume   233.21357913
_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
  Mn  Mn0  1  0.00000000  0.82487867  0.63758410  1.0
  Mn  Mn1  1  0.00000000  0.32487867  0.86241590  1.0
  Zn  Zn2  1  0.00000000  0.16544711  0.35909964  1.0
  Zn  Zn3  1  0.00000000  0.66544711  0.14090036  1.0
  Ga  Ga4  1  0.50000000  0.51449832  0.50237793  1.0
  Ga  Ga5  1  0.50000000  0.01449832  0.99762207  1.0
  Pd  Pd6  1  0.00000000  0.81658343  0.89453228  1.0
  Pd  Pd7  1  0.00000000  0.68632629  0.38910912  1.0
  Pd  Pd8  1  0.00000000  0.31658343  0.60546772  1.0
  Pd  Pd9  1  0.50000000  0.90493267  0.23259877  1.0
  Pd  Pd10  1  0.50000000  0.40493267  0.26740123  1.0
  Pd  Pd11  1  0.50000000  0.57678246  0.74309089  1.0
  Pd  Pd12  1  0.50000000  0.07678246  0.75690911  1.0
  Pd  Pd13  1  0.50000000  0.51055105  0.00628802  1.0
  Pd  Pd14  1  0.50000000  0.01055105  0.49371198  1.0
  Pd  Pd15  1  0.00000000  0.18632629  0.11089088  1.0

Get direct link