Er2NiAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087228 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Er2NiAs2

MP-ID

mp-1087228

Elements

Sites

Density

9.0350

g/cm³

Volume

199.62

Å³

Cell a

4.0531

Cell b

4.0531

Cell c

14.0312

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
12.62	7.0156	2.3	(0,0,0,2)
25.37	3.5101	3.7	(1,0,-1,0)
25.39	3.5078	3.5	(0,0,0,4)
26.17	3.4051	29.6	(1,0,-1,1)
28.43	3.1391	1.9	(1,0,-1,2)
31.88	2.8074	100.0	(1,0,-1,3)
36.20	2.4812	57.8	(1,0,-1,4)
38.50	2.3385	2.8	(0,0,0,6)
41.19	2.1919	26.9	(1,0,-1,5)
44.72	2.0265	22.7	(1,1,-2,0)
44.72	2.0265	45.3	(2,-1,-1,0)
46.67	1.9462	3.7	(1,0,-1,6)
52.12	1.7548	3.4	(2,-1,-1,4)
52.15	1.7539	13.2	(0,0,0,8)
52.55	1.7415	4.5	(2,0,-2,1)
52.58	1.7406	10.2	(1,0,-1,7)
55.96	1.6432	13.5	(2,0,-2,3)
55.96	1.6432	6.8	(2,-2,0,3)
58.84	1.5696	9.2	(2,0,-2,4)
58.84	1.5696	4.6	(2,-2,0,4)
60.45	1.5315	4.3	(2,-1,-1,6)
62.41	1.4880	7.9	(2,0,-2,5)
71.08	1.3262	10.3	(1,1,-2,8)
71.08	1.3262	20.7	(2,-1,-1,8)

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Energy Properties

Formation Energy/atom

-1.22328

eV/atom

Energy/atom

-6.07444

eV/atom

Energy above Hull

0.0067

eV/atom

Uncorrected Energy

-23.2442

eV/atom

Volume/atom

19.96

Å³

c/a Ratio

3.4619

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

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

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4279

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.410

Family

Er-rich Multi-Component

Matrix Element

Er · 0.400

Related Tasks

Related computation task IDs (5)

aaadmzsa aaadsour aaaekrwp aaaeubgf aaafsdqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087228

Reference Citation

The crystal structure and related material properties of Er2NiAs2 were obtained from the Materials Project database (MP-ID: mp-1087228, 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…

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Raw CIF Data

# generated using pymatgen
data_Er2NiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05307868
_cell_length_b   4.05307868
_cell_length_c   14.03118336
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2NiAs2
_chemical_formula_sum   'Er4 Ni2 As4'
_cell_volume   199.61584887
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.38240556  1.0
  Er  Er1  1  0.66666700  0.33333300  0.61759444  1.0
  Er  Er2  1  0.66666700  0.33333300  0.88240556  1.0
  Er  Er3  1  0.33333300  0.66666700  0.11759444  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.25000000  1.0
  Ni  Ni5  1  -0.00000000  -0.00000000  0.75000000  1.0
  As  As6  1  0.00000000  0.00000000  0.50000000  1.0
  As  As7  1  0.00000000  0.00000000  0.00000000  1.0
  As  As8  1  0.33333300  0.66666700  0.75000000  1.0
  As  As9  1  0.66666700  0.33333300  0.25000000  1.0

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