Zr8CdHg3Pd8

High-Entropy Materials HEA

MP-ID: mp-3292260 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Zr8CdHg3Pd8

MP-ID

mp-3292260

Elements

Sites

Density

9.9720

g/cm³

Volume

382.22

Å³

Cell a

7.5344

Cell b

7.5344

Cell c

6.7331

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
11.75	7.5344	2.2	(1,0,0)
16.64	5.3277	1.7	(1,1,0)
17.67	5.0205	2.4	(1,0,1)
21.27	4.1779	1.3	(1,1,1)
23.62	3.7672	4.9	(2,0,0)
26.45	3.3695	1.6	(2,1,0)
26.48	3.3665	15.2	(0,0,2)
29.65	3.0132	1.3	(2,1,1)
31.43	2.8460	16.4	(1,1,2)
33.64	2.6638	25.2	(2,2,0)
35.77	2.5103	55.9	(2,0,2)
36.27	2.4770	4.1	(2,2,1)
37.76	2.3826	91.3	(3,1,0)
37.77	2.3816	100.0	(2,1,2)
40.15	2.2461	5.2	(3,1,1)
42.01	2.1510	4.7	(1,0,3)
43.30	2.0897	10.4	(3,2,0)
43.31	2.0890	6.5	(2,2,2)
43.77	2.0683	2.6	(1,1,3)
46.71	1.9448	28.3	(3,1,2)
48.32	1.8836	1.6	(4,0,0)
49.91	1.8274	4.9	(4,1,0)
51.46	1.7759	1.5	(3,3,0)
51.47	1.7755	8.4	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.61375

eV/atom

Energy/atom

-27.30827

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3083

eV/atom

Volume/atom

19.11

Å³

c/a Ratio

0.8936

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0208

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1674

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7057

J/mol·K

Ω Parameter

0.3513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.936%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3987

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfifk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292260

Reference Citation

The crystal structure and related material properties of Zr8CdHg3Pd8 were obtained from the Materials Project database (MP-ID: mp-3292260, 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_Zr8CdHg3Pd8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53443588
_cell_length_b   7.53443588
_cell_length_c   6.73306435
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8CdHg3Pd8
_chemical_formula_sum   'Zr8 Cd1 Hg3 Pd8'
_cell_volume   382.22073926
_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  0.65508736  0.65801043  0.50034081  1.0
  Zr  Zr1  1  0.81194101  0.18473403  0.49933468  1.0
  Zr  Zr2  1  0.68473403  0.68805899  0.00066532  1.0
  Zr  Zr3  1  0.84198957  0.15508736  0.99965919  1.0
  Zr  Zr4  1  0.18805899  0.81526597  0.49933468  1.0
  Zr  Zr5  1  0.31526597  0.31194101  0.00066532  1.0
  Zr  Zr6  1  0.15801043  0.84491264  0.99965919  1.0
  Zr  Zr7  1  0.34491264  0.34198957  0.50034081  1.0
  Cd  Cd8  1  0.00000000  0.50000000  0.75000000  1.0
  Hg  Hg9  1  0.00000000  0.50000000  0.25000000  1.0
  Hg  Hg10  1  0.50000000  0.00000000  0.75000000  1.0
  Hg  Hg11  1  0.50000000  0.00000000  0.25000000  1.0
  Pd  Pd12  1  0.62828087  0.37275016  0.21923856  1.0
  Pd  Pd13  1  0.36996100  0.62606129  0.78010159  1.0
  Pd  Pd14  1  0.87393871  0.86996100  0.71989841  1.0
  Pd  Pd15  1  0.63003900  0.37393871  0.78010159  1.0
  Pd  Pd16  1  0.37171913  0.62724984  0.21923856  1.0
  Pd  Pd17  1  0.12724984  0.12828087  0.28076144  1.0
  Pd  Pd18  1  0.87275016  0.87171913  0.28076144  1.0
  Pd  Pd19  1  0.12606129  0.13003900  0.71989841  1.0

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