Er10In5PbO2

High-Entropy Materials HEA

MP-ID: mp-3295979 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Er10In5PbO2

MP-ID

mp-3295979

Elements

Sites

Density

9.1668

g/cm³

Volume

450.31

Å³

Cell a

9.0395

Cell b

9.0395

Cell c

9.0378

α Angle

127.55

β Angle

127.55

γ Angle

77.37

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
12.73	6.9521	1.9	(1,0,0)
12.73	6.9521	1.9	(1,0,-1)
21.93	4.0535	1.5	(2,1,-1)
21.93	4.0535	1.5	(2,1,-2)
22.26	3.9944	4.5	(1,-1,1)
25.72	3.4640	5.7	(2,-1,0)
25.72	3.4640	5.7	(2,-1,-1)
25.73	3.4628	5.8	(1,0,1)
25.73	3.4628	5.8	(1,0,-2)
29.86	2.9926	34.1	(3,1,-2)
29.86	2.9922	16.9	(2,2,-1)
29.86	2.9922	16.9	(2,2,-3)
31.44	2.8455	95.1	(3,0,-1)
31.44	2.8455	95.2	(3,0,-2)
31.45	2.8448	95.1	(2,1,0)
31.45	2.8448	95.1	(2,1,-3)
31.67	2.8251	18.5	(2,-2,0)
31.69	2.8237	18.6	(0,0,2)
33.90	2.6443	41.2	(3,1,-1)
33.90	2.6443	41.2	(3,1,-3)
35.53	2.5266	100.0	(2,-2,1)
35.54	2.5259	99.6	(1,-1,2)
38.27	2.3520	39.5	(3,3,-3)
40.74	2.2149	1.8	(4,1,-2)

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Energy Properties

Formation Energy/atom

-1.22658

eV/atom

Energy/atom

-30.13644

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1364

eV/atom

Volume/atom

25.02

Å³

c/a Ratio

0.9998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0860

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002410

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

12.8102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.205%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6912

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295979

Reference Citation

The crystal structure and related material properties of Er10In5PbO2 were obtained from the Materials Project database (MP-ID: mp-3295979, 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_Er10In5PbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03953392
_cell_length_b   9.03953351
_cell_length_c   9.03778618
_cell_angle_alpha   127.54732245
_cell_angle_beta   127.54732269
_cell_angle_gamma   77.37324210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er10In5PbO2
_chemical_formula_sum   'Er10 In5 Pb1 O2'
_cell_volume   450.31188257
_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  0.99735660  0.19310322  0.49595916  1.0
  Er  Er1  1  0.80298604  0.30703903  0.80465508  1.0
  Er  Er2  1  0.50171718  0.99759439  0.80458674  1.0
  Er  Er3  1  0.50240561  0.99828282  0.19541326  1.0
  Er  Er4  1  0.99858040  0.80285898  0.49591067  1.0
  Er  Er5  1  0.50289338  0.50290340  0.99992608  1.0
  Er  Er6  1  0.19296097  0.69701396  0.19534492  1.0
  Er  Er7  1  0.69714102  0.50141960  0.50408933  1.0
  Er  Er8  1  0.30689678  0.50264340  0.50404084  1.0
  Er  Er9  1  0.99709660  0.99710662  0.00007392  1.0
  In  In10  1  0.86554758  0.36561336  0.23117840  1.0
  In  In11  1  0.13438664  0.63445242  0.76882160  1.0
  In  In12  1  0.36545100  0.13454900  0.50000000  1.0
  In  In13  1  0.74997415  0.75002585  0.00000000  1.0
  In  In14  1  0.63457694  0.86542306  0.50000000  1.0
  Pb  Pb15  1  0.25002219  0.24997781  1.00000000  1.0
  O  O16  1  0.74992184  0.24991694  0.49998546  1.0
  O  O17  1  0.25008306  0.75007816  0.50001454  1.0

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