Er10PPb6Cl

High-Entropy Materials HEA

MP-ID: mp-3295983 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Er10PPb6Cl

MP-ID

mp-3295983

Elements

Sites

Density

10.5849

g/cm³

Volume

467.84

Å³

Cell a

9.0101

Cell b

9.0101

Cell c

6.6545

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.34	7.8029	5.5	(1,0,-1,0)
19.71	4.5050	1.2	(2,-1,-1,0)
23.85	3.7305	5.9	(2,-1,-1,1)
26.79	3.3272	26.5	(0,0,0,2)
29.18	3.0606	7.8	(1,0,-1,2)
30.31	2.9492	23.6	(3,-1,-2,0)
33.23	2.6963	100.0	(3,-1,-2,1)
33.23	2.6963	20.0	(3,-2,-1,1)
33.48	2.6764	70.1	(1,1,-2,2)
33.48	2.6764	35.1	(2,-1,-1,2)
34.48	2.6010	59.5	(3,0,-3,0)
35.46	2.5316	3.6	(0,2,-2,2)
35.46	2.5316	7.2	(2,0,-2,2)
40.89	2.2070	1.1	(3,-1,-2,2)
41.74	2.1642	5.0	(4,-1,-3,0)
42.36	2.1336	3.1	(2,2,-4,1)
42.36	2.1336	6.1	(4,-2,-2,1)
44.00	2.0581	16.9	(3,1,-4,1)
44.00	2.0581	8.5	(4,-1,-3,1)
44.20	2.0492	1.2	(3,0,-3,2)
45.58	1.9900	1.4	(2,-1,-1,3)
46.56	1.9507	1.4	(4,0,-4,0)
48.82	1.8653	21.2	(4,-2,-2,2)
51.56	1.7727	34.4	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.98442

eV/atom

Energy/atom

-39.43551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4355

eV/atom

Volume/atom

25.99

Å³

c/a Ratio

0.7386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6938

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

5.0578

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6146

smaller = more stable mixing

VEC

8.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295983

Reference Citation

The crystal structure and related material properties of Er10PPb6Cl were obtained from the Materials Project database (MP-ID: mp-3295983, 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_Er10PPb6Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01006298
_cell_length_b   9.01006389
_cell_length_c   6.65448320
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er10PPb6Cl
_chemical_formula_sum   'Er10 P1 Pb6 Cl1'
_cell_volume   467.84359884
_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  0.24724984  0.24724984  0.76308600  1.0
  Er  Er1  1  0.00000000  0.75275016  0.76308600  1.0
  Er  Er2  1  0.24724984  1.00000000  0.23691400  1.0
  Er  Er3  1  0.75275016  0.00000000  0.76308600  1.0
  Er  Er4  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er5  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er6  1  0.75275016  0.75275016  0.23691400  1.0
  Er  Er7  1  1.00000000  0.24724984  0.23691400  1.0
  Er  Er8  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er9  1  0.66666700  0.33333300  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb11  1  0.60520010  1.00000000  0.25111549  1.0
  Pb  Pb12  1  1.00000000  0.60520010  0.25111549  1.0
  Pb  Pb13  1  0.60520010  0.60520010  0.74888451  1.0
  Pb  Pb14  1  0.39479990  0.39479990  0.25111549  1.0
  Pb  Pb15  1  0.00000000  0.39479990  0.74888451  1.0
  Pb  Pb16  1  0.39479990  0.00000000  0.74888451  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

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