ErInNi4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1024983 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ErInNi4

MP-ID

mp-1024983

Elements

Sites

Density

10.2344

g/cm³

Volume

83.86

Å³

Cell a

4.9131

Cell b

4.9131

Cell c

4.9131

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
22.16	4.0115	9.5	(1,1,1)
25.64	3.4741	2.4	(1,1,0)
36.58	2.4566	58.1	(2,1,1)
43.18	2.0950	100.0	(2,2,1)
45.21	2.0058	18.4	(2,2,2)
57.85	1.5940	2.7	(3,2,2)
65.85	1.4183	20.5	(3,3,2)
70.41	1.3372	29.7	(3,3,3)
77.75	1.2283	22.1	(4,2,2)
82.05	1.1745	2.1	(4,3,2)
89.13	1.0986	9.4	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.40162

eV/atom

Energy/atom

-5.47619

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8012

eV/atom

Volume/atom

13.98

Å³

c/a Ratio

1.0000

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

K_VRH

-0.009

GPa

G_VRH

-0.001

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

6.669

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-250,919.003

Lame λ

-0.008

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.1242

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2447

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoqwe aaadvzma aaaegryz aaaesqgw aaafbnyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024983

Reference Citation

The crystal structure and related material properties of ErInNi4 were obtained from the Materials Project database (MP-ID: mp-1024983, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ErInNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91309535
_cell_length_b   4.91309535
_cell_length_c   4.91309535
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErInNi4
_chemical_formula_sum   'Er1 In1 Ni4'
_cell_volume   83.85917409
_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  0.75000000  0.75000000  0.75000000  1.0
  In  In1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni2  1  0.37403538  0.37403538  0.37403538  1.0
  Ni  Ni3  1  0.87789586  0.37403538  0.37403538  1.0
  Ni  Ni4  1  0.37403538  0.87789586  0.37403538  1.0
  Ni  Ni5  1  0.37403538  0.37403538  0.87789586  1.0

Get direct link