ErNiAsH

High-Entropy Materials HEA

MP-ID: mp-3296592 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ErNiAsH

MP-ID

mp-3296592

Elements

Sites

Density

9.0809

g/cm³

Volume

220.81

Å³

Cell a

3.9506

Cell b

8.0781

Cell c

6.9190

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
25.75	3.4595	7.9	(0,0,2)
25.97	3.4308	16.1	(1,0,1)
31.68	2.8243	2.5	(1,2,0)
34.12	2.6275	50.9	(0,2,2)
34.29	2.6148	100.0	(1,2,1)
44.88	2.0195	18.4	(0,4,0)
45.54	1.9918	39.1	(1,0,3)
45.94	1.9753	19.3	(2,0,0)
46.86	1.9386	1.3	(0,4,1)
52.47	1.7441	2.7	(0,4,2)
52.59	1.7404	5.6	(1,4,1)
52.93	1.7298	1.2	(0,0,4)
53.41	1.7154	2.3	(2,0,2)
57.79	1.5955	1.4	(1,4,2)
58.00	1.5901	10.6	(0,2,4)
58.45	1.5789	21.5	(2,2,2)
65.86	1.4181	22.6	(1,4,3)
66.18	1.4121	11.3	(2,4,0)
71.86	1.3137	1.1	(0,4,4)
72.27	1.3074	2.2	(2,4,2)
74.45	1.2744	1.6	(1,6,0)
75.82	1.2547	4.2	(0,6,2)
75.92	1.2533	8.4	(1,6,1)
76.69	1.2427	9.4	(1,2,5)

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Energy Properties

Formation Energy/atom

-0.92778

eV/atom

Energy/atom

-16.94523

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9452

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.7514

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Er · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3882

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296592

Reference Citation

The crystal structure and related material properties of ErNiAsH were obtained from the Materials Project database (MP-ID: mp-3296592, 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_ErNiAsH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95063951
_cell_length_b   8.07807135
_cell_length_c   6.91901740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNiAsH
_chemical_formula_sum   'Er4 Ni4 As4 H4'
_cell_volume   220.81039274
_cell_formula_units_Z   4
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  0.50665691  0.75706167  1.0
  Er  Er1  1  0.25000000  0.49334309  0.24293833  1.0
  Er  Er2  1  0.25000000  0.99334309  0.25706167  1.0
  Er  Er3  1  0.75000000  0.00665691  0.74293833  1.0
  Ni  Ni4  1  0.75000000  0.23302110  0.41186034  1.0
  Ni  Ni5  1  0.25000000  0.76697890  0.58813966  1.0
  Ni  Ni6  1  0.25000000  0.26697890  0.91186034  1.0
  Ni  Ni7  1  0.75000000  0.73302110  0.08813966  1.0
  As  As8  1  0.75000000  0.23057274  0.07831450  1.0
  As  As9  1  0.25000000  0.76942726  0.92168550  1.0
  As  As10  1  0.25000000  0.26942726  0.57831450  1.0
  As  As11  1  0.75000000  0.73057274  0.42168550  1.0
  H  H12  1  0.25000000  0.95914590  0.58265929  1.0
  H  H13  1  0.75000000  0.04085410  0.41734071  1.0
  H  H14  1  0.75000000  0.54085410  0.08265929  1.0
  H  H15  1  0.25000000  0.45914590  0.91734071  1.0

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