Er8SiHgPd23

High-Entropy Materials HEA

MP-ID: mp-3293392 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Er8SiHgPd23

MP-ID

mp-3293392

Elements

Sites

Density

11.8771

g/cm³

Volume

561.25

Å³

Cell a

8.1815

Cell b

8.2828

Cell c

8.2823

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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 13)

2θ	d (Å)	I	hkl
21.73	4.0908	1.5	(2,0,0)
30.53	2.9283	2.0	(0,2,2)
37.78	2.3811	100.0	(2,2,2)
43.72	2.0707	17.0	(0,4,0)
43.72	2.0706	16.6	(0,0,4)
44.28	2.0454	16.3	(4,0,0)
63.54	1.4642	10.5	(0,4,4)
63.98	1.4552	10.4	(4,4,0)
63.98	1.4551	10.2	(4,0,4)
76.35	1.2473	11.8	(2,6,2)
76.36	1.2472	11.3	(2,2,6)
77.17	1.2361	11.3	(6,2,2)
80.71	1.1906	10.2	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.96181

eV/atom

Energy/atom

-26.95077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9508

eV/atom

Volume/atom

17.01

Å³

c/a Ratio

1.0123

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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 · 0.697

Element Family

4d-TM

Solute Fraction

0.303

Interstitial Fraction

0.030

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8071

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7099

J/mol·K

Ω Parameter

3.4971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.592%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4073

smaller = more stable mixing

VEC

10.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.394

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293392

Reference Citation

The crystal structure and related material properties of Er8SiHgPd23 were obtained from the Materials Project database (MP-ID: mp-3293392, 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_Er8SiHgPd23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18153115
_cell_length_b   8.28278795
_cell_length_c   8.28226096
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er8SiHgPd23
_chemical_formula_sum   'Er8 Si1 Hg1 Pd23'
_cell_volume   561.25476536
_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
  Er  Er0  1  0.25402165  0.24591342  0.26414647  1.0
  Er  Er1  1  0.74557685  0.74514426  0.74540655  1.0
  Er  Er2  1  0.74557685  0.74514426  0.25459345  1.0
  Er  Er3  1  0.74557685  0.25485574  0.74540655  1.0
  Er  Er4  1  0.25402165  0.24591342  0.73585353  1.0
  Er  Er5  1  0.25402165  0.75408658  0.26414647  1.0
  Er  Er6  1  0.25402165  0.75408658  0.73585353  1.0
  Er  Er7  1  0.74557685  0.25485574  0.25459345  1.0
  Si  Si8  1  0.99935400  0.00000000  0.00000000  1.0
  Hg  Hg9  1  0.26132315  0.50000000  0.00000000  1.0
  Pd  Pd10  1  0.74298997  0.50000000  0.00000000  1.0
  Pd  Pd11  1  0.99819107  0.25599793  0.50000000  1.0
  Pd  Pd12  1  0.49916298  0.25393434  0.00000000  1.0
  Pd  Pd13  1  0.99819107  0.74400207  0.50000000  1.0
  Pd  Pd14  1  0.49916298  0.74606566  0.00000000  1.0
  Pd  Pd15  1  0.50142189  0.00000000  0.25657570  1.0
  Pd  Pd16  1  0.25616384  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.50142189  0.00000000  0.74342430  1.0
  Pd  Pd18  1  0.74322418  0.00000000  0.50000000  1.0
  Pd  Pd19  1  0.00155691  0.50000000  0.25771893  1.0
  Pd  Pd20  1  0.00155691  0.50000000  0.74228107  1.0
  Pd  Pd21  1  0.25150292  0.50000000  0.50000000  1.0
  Pd  Pd22  1  0.74851326  0.50000000  0.50000000  1.0
  Pd  Pd23  1  0.50201049  0.25159052  0.50000000  1.0
  Pd  Pd24  1  0.50201049  0.74840948  0.50000000  1.0
  Pd  Pd25  1  0.49873257  0.50000000  0.25507308  1.0
  Pd  Pd26  1  0.49873257  0.50000000  0.74492692  1.0
  Pd  Pd27  1  0.27914649  0.00000000  0.00000000  1.0
  Pd  Pd28  1  0.71962076  0.00000000  0.00000000  1.0
  Pd  Pd29  1  0.00109921  0.27768451  0.00000000  1.0
  Pd  Pd30  1  0.00109921  0.72231549  0.00000000  1.0
  Pd  Pd31  1  0.99770959  0.00000000  0.27819407  1.0
  Pd  Pd32  1  0.99770959  0.00000000  0.72180593  1.0

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