Al2HgPd7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200673 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Al2HgPd7

MP-ID

mp-3200673

Elements

Sites

Density

10.9303

g/cm³

Volume

151.84

Å³

Cell a

7.4201

Cell b

7.4201

Cell c

5.5556

α Angle

72.01

β Angle

72.01

γ Angle

31.61

Space Group

C2/m

Point Group

2/m

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
13.09	6.7617	38.0	(1,1,0)
16.85	5.2615	23.1	(0,0,1)
17.73	5.0032	3.3	(1,1,1)
22.96	3.8729	1.1	(0,1,0)
22.96	3.8729	1.1	(1,0,0)
27.31	3.2656	18.7	(0,1,1)
27.31	3.2656	18.7	(1,0,1)
29.69	3.0095	51.0	(2,1,0)
30.91	2.8932	1.6	(1,2,1)
30.91	2.8932	1.6	(2,1,1)
32.31	2.7706	1.2	(1,1,2)
34.08	2.6308	1.2	(0,0,2)
35.89	2.5023	30.0	(2,2,-1)
39.15	2.3008	18.2	(2,3,1)
39.15	2.3008	18.2	(3,2,1)
39.61	2.2756	100.0	(0,1,2)
39.61	2.2756	100.0	(1,0,2)
40.00	2.2539	2.1	(3,3,0)
40.11	2.2479	100.0	(2,3,0)
40.11	2.2479	100.0	(3,2,0)
40.42	2.2318	22.4	(1,2,2)
40.42	2.2318	22.4	(2,1,2)
40.59	2.2225	34.9	(1,1,-2)
43.70	2.0714	81.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.56448

eV/atom

Energy/atom

-22.92000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9200

eV/atom

Volume/atom

15.18

Å³

c/a Ratio

0.7487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Pd · 0.700

Element Family

4d-TM

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.3085

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2336

smaller = more stable mixing

VEC

8.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.700

Related Tasks

Related computation task IDs (1)

aaahacsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200673

Reference Citation

The crystal structure and related material properties of Al2HgPd7 were obtained from the Materials Project database (MP-ID: mp-3200673, 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_Al2HgPd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42011099
_cell_length_b   7.42011166
_cell_length_c   5.55555343
_cell_angle_alpha   72.00894702
_cell_angle_beta   72.00895394
_cell_angle_gamma   31.61174573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgPd7
_chemical_formula_sum   'Al2 Hg1 Pd7'
_cell_volume   151.84408671
_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
  Al  Al0  1  0.18980791  0.18980791  0.34922491  1.0
  Al  Al1  1  0.81019209  0.81019209  0.65077509  1.0
  Hg  Hg2  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  0.20986643  0.20986643  0.85742582  1.0
  Pd  Pd5  1  0.79013357  0.79013357  0.14257418  1.0
  Pd  Pd6  1  0.37609869  0.37609869  0.36003543  1.0
  Pd  Pd7  1  0.62390131  0.62390131  0.63996457  1.0
  Pd  Pd8  1  0.40281553  0.40281553  0.82744528  1.0
  Pd  Pd9  1  0.59718447  0.59718447  0.17255472  1.0

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