Er12InNi4Au

高熵材料 HEA

MP-ID: mp-3294174 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Er12InNi4Au

MP-ID

mp-3294174

Elements

Sites

Density

9.8460

g/cm³

Volume

430.68

Å³

Cell a

8.2454

Cell b

8.2454

Cell c

8.2454

α Angle

112.13

β Angle

109.23

γ Angle

107.09

Space Group

Immm

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
12.95	6.8388	2.3	(1,0,0)
13.20	6.7093	3.4	(1,0,-1)
13.20	6.7093	3.4	(0,1,0)
19.28	4.6028	1.8	(1,-1,-1)
22.57	3.9398	1.0	(1,1,-2)
22.86	3.8900	1.2	(2,-1,0)
23.30	3.8185	2.2	(2,-1,-1)
26.57	3.3547	10.3	(2,0,-2)
26.91	3.3137	1.5	(2,-2,0)
26.91	3.3137	1.5	(0,0,2)
28.89	3.0906	22.4	(2,1,-1)
29.01	3.0783	8.5	(2,1,-2)
29.51	3.0272	22.7	(2,-1,1)
29.70	3.0082	1.8	(2,-2,1)
29.70	3.0082	1.8	(1,-1,2)
30.53	2.9283	4.0	(2,-1,-2)
30.53	2.9283	4.0	(1,-2,-1)
30.60	2.9214	21.8	(2,-2,-1)
30.60	2.9214	21.8	(1,-1,-2)
32.62	2.7448	33.3	(3,-1,-1)
32.62	2.7448	100.0	(1,1,-3)
34.67	2.5872	2.8	(3,0,-1)
34.67	2.5872	2.8	(0,3,-2)
34.97	2.5658	45.5	(3,0,-2)

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Energy Properties

Formation Energy/atom

-0.43845

eV/atom

Energy/atom

-29.78265

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7827

eV/atom

Volume/atom

23.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

7.9268

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3831

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294174

Reference Citation

The crystal structure and related material properties of Er12InNi4Au were obtained from the Materials Project database (MP-ID: mp-3294174, 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_Er12InNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24535115
_cell_length_b   8.24535000
_cell_length_c   8.24534965
_cell_angle_alpha   112.13376827
_cell_angle_beta   109.23434191
_cell_angle_gamma   107.08542724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er12InNi4Au
_chemical_formula_sum   'Er12 In1 Ni4 Au1'
_cell_volume   430.67764644
_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  0.32557404  0.63177260  0.30619956  1.0
  Er  Er1  1  0.67442596  0.36822740  0.69380044  1.0
  Er  Er2  1  0.32557404  0.01937248  0.69380044  1.0
  Er  Er3  1  0.67442596  0.98062752  0.30619956  1.0
  Er  Er4  1  0.18231008  0.29404640  0.47635649  1.0
  Er  Er5  1  0.81768992  0.70595360  0.52364351  1.0
  Er  Er6  1  0.18231008  0.70595360  0.88826368  1.0
  Er  Er7  1  0.81768992  0.29404640  0.11173632  1.0
  Er  Er8  1  0.42040022  0.22085895  0.19954127  1.0
  Er  Er9  1  0.57959978  0.77914105  0.80045873  1.0
  Er  Er10  1  0.02131569  0.22085895  0.80045873  1.0
  Er  Er11  1  0.97868431  0.77914105  0.19954127  1.0
  In  In12  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni13  1  0.12464398  0.62464398  0.50000000  1.0
  Ni  Ni14  1  0.87535602  0.37535602  0.50000000  1.0
  Ni  Ni15  1  0.36236214  1.00000000  0.36236214  1.0
  Ni  Ni16  1  0.63763786  0.00000000  0.63763786  1.0
  Au  Au17  1  0.00000000  0.00000000  0.00000000  1.0

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