Er2Th3PPb3

High-Entropy Materials HEA

MP-ID: mp-3292225 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er2Th3PPb3

MP-ID

mp-3292225

Elements

Sites

Density

10.9259

g/cm³

Volume

511.64

Å³

Cell a

9.3999

Cell b

9.3999

Cell c

6.6863

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
18.88	4.6999	1.5	(1,1,-2,0)
26.66	3.3432	21.4	(0,0,0,2)
28.87	3.0925	7.1	(1,0,-1,2)
29.02	3.0768	19.9	(3,-1,-2,0)
32.02	2.7951	100.0	(3,-1,-2,1)
32.88	2.7243	64.4	(2,-1,-1,2)
33.01	2.7135	36.1	(3,0,-3,0)
34.72	2.5834	4.5	(2,0,-2,2)
39.82	2.2640	1.9	(3,-1,-2,2)
39.93	2.2578	1.6	(4,-3,-1,0)
40.70	2.2170	3.1	(4,-2,-2,1)
40.70	2.2170	1.5	(2,-4,2,1)
42.25	2.1391	16.1	(4,-1,-3,1)
42.93	2.1069	1.4	(3,0,-3,2)
44.52	2.0351	1.1	(4,0,-4,0)
44.52	2.0351	2.1	(4,-4,0,0)
47.28	1.9225	8.7	(4,-2,-2,2)
47.28	1.9225	4.3	(2,-4,2,2)
50.57	1.8050	28.7	(3,-1,-2,3)
50.76	1.7987	8.8	(5,-2,-3,1)
50.76	1.7987	1.8	(2,-5,3,1)
51.44	1.7764	4.9	(5,-1,-4,0)
52.65	1.7384	3.7	(4,0,-4,2)
52.65	1.7384	7.4	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

-0.85933

eV/atom

Energy/atom

-52.65201

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.6520

eV/atom

Volume/atom

28.42

Å³

c/a Ratio

0.7113

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6097

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.5686

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5084

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfieb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292225

Reference Citation

The crystal structure and related material properties of Er2Th3PPb3 were obtained from the Materials Project database (MP-ID: mp-3292225, 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_Er2Th3PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39987457
_cell_length_b   9.39987288
_cell_length_c   6.68629902
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999902
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Th3PPb3
_chemical_formula_sum   'Er4 Th6 P2 Pb6'
_cell_volume   511.63526371
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.50000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er2  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.75243755  0.75243755  0.25000000  1.0
  Th  Th5  1  0.24756245  0.00000000  0.25000000  1.0
  Th  Th6  1  1.00000000  0.24756245  0.25000000  1.0
  Th  Th7  1  0.24756245  0.24756245  0.75000000  1.0
  Th  Th8  1  0.75243755  1.00000000  0.75000000  1.0
  Th  Th9  1  0.00000000  0.75243755  0.75000000  1.0
  P  P10  1  0.00000000  0.00000000  0.50000000  1.0
  P  P11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.39936034  0.39936034  0.25000000  1.0
  Pb  Pb13  1  0.60063966  1.00000000  0.25000000  1.0
  Pb  Pb14  1  0.00000000  0.60063966  0.25000000  1.0
  Pb  Pb15  1  0.60063966  0.60063966  0.75000000  1.0
  Pb  Pb16  1  0.39936034  0.00000000  0.75000000  1.0
  Pb  Pb17  1  1.00000000  0.39936034  0.75000000  1.0

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