Pr8Er11Si16Hg

High-Entropy Materials HEA

MP-ID: mp-3293266 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr8Er11Si16Hg

MP-ID

mp-3293266

Elements

Sites

Density

7.0602

g/cm³

Volume

850.72

Å³

Cell a

7.4073

Cell b

7.7785

Cell c

14.7650

α Angle

90.00

β Angle

90.00

γ Angle

89.98

Space Group

Point Group

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
5.99	14.7650	1.0	(0,0,1)
11.99	7.3825	13.4	(0,0,2)
12.86	6.8819	9.1	(0,1,1)
16.52	5.3652	2.6	(1,1,0)
16.53	5.3631	2.9	(1,-1,0)
17.59	5.0426	3.7	(1,1,1)
17.59	5.0409	3.2	(1,-1,1)
20.46	4.3401	8.2	(1,1,2)
20.47	4.3390	7.8	(1,-1,2)
22.87	3.8893	9.6	(0,2,0)
24.11	3.6913	29.7	(0,0,4)
24.54	3.6268	17.0	(1,1,3)
24.55	3.6262	17.7	(1,-1,3)
24.78	3.5924	1.8	(2,0,1)
25.87	3.4440	14.7	(1,2,0)
25.88	3.4429	16.4	(1,-2,0)
25.89	3.4410	21.5	(0,2,2)
26.58	3.3540	16.4	(1,2,1)
26.59	3.3530	15.9	(1,-2,1)
26.65	3.3445	8.2	(2,1,0)
26.66	3.3434	7.0	(2,-1,0)
26.93	3.3104	9.5	(2,0,2)
27.34	3.2618	27.2	(2,1,1)
27.35	3.2609	28.2	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.81476

eV/atom

Energy/atom

-22.98585

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9859

eV/atom

Volume/atom

23.63

Å³

c/a Ratio

1.9933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8438

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6149

J/mol·K

Ω Parameter

25.2753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3581

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293266

Reference Citation

The crystal structure and related material properties of Pr8Er11Si16Hg were obtained from the Materials Project database (MP-ID: mp-3293266, 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_Pr8Er11Si16Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40728545
_cell_length_b   7.77849399
_cell_length_c   14.76500980
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.97765314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8Er11Si16Hg
_chemical_formula_sum   'Pr8 Er11 Si16 Hg1'
_cell_volume   850.72326290
_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
  Pr  Pr0  1  0.01672881  0.17453627  0.40440411  1.0
  Pr  Pr1  1  0.51821406  0.32377388  0.40235193  1.0
  Pr  Pr2  1  0.48334007  0.68786284  0.89884426  1.0
  Pr  Pr3  1  0.48334007  0.68786284  0.60115574  1.0
  Pr  Pr4  1  0.97181103  0.82617782  0.60250532  1.0
  Pr  Pr5  1  0.97181103  0.82617782  0.89749468  1.0
  Pr  Pr6  1  0.51821406  0.32377388  0.09764807  1.0
  Pr  Pr7  1  0.01672881  0.17453627  0.09559589  1.0
  Er  Er8  1  0.33668608  0.17537190  0.62524807  1.0
  Er  Er9  1  0.67751440  0.81695778  0.37539883  1.0
  Er  Er10  1  0.17715056  0.67679052  0.37706456  1.0
  Er  Er11  1  0.81851081  0.31163893  0.87430105  1.0
  Er  Er12  1  0.81851081  0.31163893  0.62569895  1.0
  Er  Er13  1  0.84415492  0.48700624  0.25000000  1.0
  Er  Er14  1  0.34297647  0.00956640  0.25000000  1.0
  Er  Er15  1  0.33668608  0.17537190  0.87475193  1.0
  Er  Er16  1  0.17715056  0.67679052  0.12293544  1.0
  Er  Er17  1  0.67751440  0.81695778  0.12460117  1.0
  Er  Er18  1  0.15225902  0.50635974  0.75000000  1.0
  Si  Si19  1  0.25902184  0.87805713  0.75000000  1.0
  Si  Si20  1  0.47008866  0.61577753  0.25000000  1.0
  Si  Si21  1  0.04496884  0.12040347  0.75000000  1.0
  Si  Si22  1  0.52351816  0.40844684  0.75000000  1.0
  Si  Si23  1  0.14805398  0.46991893  0.54160569  1.0
  Si  Si24  1  0.97091072  0.88133891  0.25000000  1.0
  Si  Si25  1  0.72561105  0.11890879  0.25000000  1.0
  Si  Si26  1  0.85420646  0.53101594  0.03649845  1.0
  Si  Si27  1  0.35261420  0.96800515  0.03965033  1.0
  Si  Si28  1  0.14805398  0.46991893  0.95839431  1.0
  Si  Si29  1  0.65436934  0.03838828  0.52782984  1.0
  Si  Si30  1  0.35261420  0.96800515  0.46034967  1.0
  Si  Si31  1  0.85420646  0.53101594  0.46350155  1.0
  Si  Si32  1  0.77851643  0.60371212  0.75000000  1.0
  Si  Si33  1  0.22255300  0.37886872  0.25000000  1.0
  Si  Si34  1  0.65436934  0.03838828  0.97217016  1.0
  Hg  Hg35  1  0.64702027  0.99067965  0.75000000  1.0

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