Er2Th(InPt)3

High-Entropy Materials HEA

MP-ID: mp-3248111 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er2Th(InPt)3

MP-ID

mp-3248111

Elements

Sites

Density

12.5723

g/cm³

Volume

197.63

Å³

Cell a

7.6860

Cell b

7.6805

Cell c

3.8666

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.30	6.6547	2.5	(1,0,-1,0)
23.14	3.8430	10.8	(2,-1,-1,0)
23.16	3.8403	9.8	(1,1,-2,0)
26.66	3.3432	4.6	(1,0,-1,1)
26.67	3.3426	8.7	(0,1,-1,1)
26.79	3.3273	8.0	(2,0,-2,0)
26.81	3.3250	3.5	(0,2,-2,0)
32.86	2.7257	38.4	(2,-1,-1,1)
32.87	2.7247	93.8	(1,1,-2,1)
35.60	2.5221	100.0	(2,0,-2,1)
35.61	2.5210	54.9	(0,2,-2,1)
35.69	2.5158	24.6	(3,-1,-2,0)
35.71	2.5145	18.4	(2,1,-3,0)
35.72	2.5137	12.1	(1,2,-3,0)
40.67	2.2182	44.7	(3,0,-3,0)
40.70	2.2167	30.4	(0,3,-3,0)
42.89	2.1087	18.7	(3,-1,-2,1)
42.90	2.1079	24.6	(2,1,-3,1)
42.91	2.1075	10.0	(1,2,-3,1)
47.00	1.9333	37.9	(0,0,0,2)
47.24	1.9241	1.6	(3,0,-3,1)
47.31	1.9215	3.9	(4,-2,-2,0)
47.34	1.9201	9.0	(2,2,-4,0)
49.37	1.8460	4.5	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-1.12669

eV/atom

Energy/atom

-41.51837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5184

eV/atom

Volume/atom

21.96

Å³

c/a Ratio

0.5031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

In · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

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

6.7935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4168

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.340

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248111

Reference Citation

The crystal structure and related material properties of Er2Th(InPt)3 were obtained from the Materials Project database (MP-ID: mp-3248111, 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_Er2Th(InPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68599503
_cell_length_b   7.68053603
_cell_length_c   3.86655749
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02351447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Th(InPt)3
_chemical_formula_sum   'Er2 Th1 In3 Pt3'
_cell_volume   197.62586302
_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  0.40678573  0.40407471  0.50000000  1.0
  Er  Er1  1  0.00271002  0.59592529  0.50000000  1.0
  Th  Th2  1  0.59001086  0.00000000  0.50000000  1.0
  In  In3  1  0.74189693  0.72954507  0.00000000  1.0
  In  In4  1  0.01235186  0.27045493  0.00000000  1.0
  In  In5  1  0.24799567  0.00000000  0.00000000  1.0
  Pt  Pt6  1  0.33821406  0.67160864  0.00000000  1.0
  Pt  Pt7  1  0.66660542  0.32839136  0.00000000  1.0
  Pt  Pt8  1  0.99342945  0.00000000  0.50000000  1.0

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