Er3Tm2PPb3

High-Entropy Materials HEA

MP-ID: mp-3296029 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er3Tm2PPb3

MP-ID

mp-3296029

Elements

Sites

Density

10.5153

g/cm³

Volume

471.29

Å³

Cell a

8.9577

Cell b

8.9577

Cell c

6.7822

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
11.41	7.7576	4.1	(1,0,-1,0)
23.81	3.7374	3.7	(2,-1,-1,1)
23.81	3.7374	1.8	(1,-2,1,1)
26.28	3.3911	25.7	(0,0,0,2)
28.73	3.1072	9.1	(1,0,-1,2)
30.49	2.9321	4.4	(3,-1,-2,0)
30.49	2.9321	22.0	(3,-2,-1,0)
33.14	2.7036	92.1	(2,-1,-1,2)
33.29	2.6914	20.0	(3,-1,-2,1)
33.29	2.6914	100.0	(3,-2,-1,1)
34.69	2.5859	27.2	(3,0,-3,0)
34.69	2.5859	13.6	(0,3,-3,0)
35.15	2.5530	13.4	(2,0,-2,2)
40.68	2.2180	1.6	(3,-1,-2,2)
41.99	2.1516	1.1	(4,-1,-3,0)
41.99	2.1516	5.4	(4,-3,-1,0)
42.51	2.1265	3.6	(4,-2,-2,1)
42.51	2.1265	7.2	(2,2,-4,1)
44.16	2.0509	3.5	(4,-1,-3,1)
44.16	2.0509	17.7	(4,-3,-1,1)
44.91	2.0182	1.2	(2,-1,-1,3)
48.73	1.8687	5.6	(4,-2,-2,2)
48.73	1.8687	11.1	(2,2,-4,2)
51.01	1.7904	30.5	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.96631

eV/atom

Energy/atom

-39.84141

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.8414

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

0.7571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Er · 0.333

Element Family

Lanthanide

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

3.3004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5238

smaller = more stable mixing

VEC

8.778

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)

aaahfnuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296029

Reference Citation

The crystal structure and related material properties of Er3Tm2PPb3 were obtained from the Materials Project database (MP-ID: mp-3296029, 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_Er3Tm2PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95771145
_cell_length_b   8.95770993
_cell_length_c   6.78215308
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Tm2PPb3
_chemical_formula_sum   'Er6 Tm4 P2 Pb6'
_cell_volume   471.29441155
_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  0.76330734  0.76330734  0.25000000  1.0
  Er  Er1  1  0.23669266  0.00000000  0.25000000  1.0
  Er  Er2  1  1.00000000  0.23669266  0.25000000  1.0
  Er  Er3  1  0.23669266  0.23669266  0.75000000  1.0
  Er  Er4  1  0.76330734  1.00000000  0.75000000  1.0
  Er  Er5  1  0.00000000  0.76330734  0.75000000  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm7  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  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  0.40179777  0.40179777  0.25000000  1.0
  Pb  Pb13  1  0.59820223  1.00000000  0.25000000  1.0
  Pb  Pb14  1  0.00000000  0.59820223  0.25000000  1.0
  Pb  Pb15  1  0.59820223  0.59820223  0.75000000  1.0
  Pb  Pb16  1  0.40179777  0.00000000  0.75000000  1.0
  Pb  Pb17  1  1.00000000  0.40179777  0.75000000  1.0

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