Er2InNi2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1067986 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Er2InNi2

MP-ID

mp-1067986

Elements

Sites

Density

9.6230

g/cm³

Volume

97.79

Å³

Cell a

3.6506

Cell b

3.8102

Cell c

7.2841

α Angle

105.16

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

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
12.59	7.0305	4.0	(0,0,1)
24.20	3.6776	2.7	(0,1,0)
24.38	3.6506	2.8	(1,0,0)
25.34	3.5153	9.8	(0,0,2)
27.53	3.2399	2.9	(1,0,1)
30.23	2.9566	44.7	(0,1,1)
34.62	2.5909	100.0	(1,1,0)
35.45	2.5322	74.4	(1,0,2)
38.41	2.3435	13.8	(0,0,3)
39.21	2.2976	38.6	(1,1,1)
39.84	2.2627	33.1	(0,1,2)
47.26	1.9232	4.7	(1,1,2)
47.74	1.9051	24.3	(0,2,-1)
49.97	1.8253	21.2	(2,0,0)
51.42	1.7769	11.4	(0,1,3)
52.03	1.7576	4.2	(0,0,4)
54.81	1.6750	2.6	(0,2,1)
56.83	1.6200	2.3	(2,0,2)
57.70	1.5977	19.3	(1,1,3)
58.26	1.5836	5.1	(1,0,4)
59.52	1.5532	13.5	(2,1,1)
60.85	1.5224	30.7	(1,2,1)
62.87	1.4783	6.3	(0,2,2)
64.46	1.4455	1.1	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.54223

eV/atom

Energy/atom

-5.23321

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4575

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

1.9953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.8662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3107

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaaciwaz aaadszog aaaelxlv aaaeujag aaafdize

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1067986

Reference Citation

The crystal structure and related material properties of Er2InNi2 were obtained from the Materials Project database (MP-ID: mp-1067986, 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_Er2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65063939
_cell_length_b   3.81024449
_cell_length_c   7.28405628
_cell_angle_alpha   105.16186873
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2InNi2
_chemical_formula_sum   'Er2 In1 Ni2'
_cell_volume   97.79310437
_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  0.50000000  0.63822772  0.27645344  1.0
  Er  Er1  1  0.50000000  0.36177228  0.72354656  1.0
  In  In2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni3  1  -0.00000000  0.80061416  0.60122932  1.0
  Ni  Ni4  1  0.00000000  0.19938584  0.39877068  1.0

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