ErNiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103423 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErNiP

MP-ID

mp-1103423

Elements

Sites

Density

8.7279

g/cm³

Volume

195.53

Å³

Cell a

3.8502

Cell b

3.8502

Cell c

15.2306

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

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 24)

2θ	d (Å)	I	hkl
23.36	3.8076	4.8	(0,0,0,4)
26.74	3.3343	10.6	(1,-1,0,0)
26.74	3.3343	21.2	(1,0,-1,0)
27.38	3.2572	1.5	(1,0,-1,1)
35.80	2.5085	100.0	(1,0,-1,4)
40.09	2.2489	1.2	(1,0,-1,5)
47.21	1.9251	22.6	(2,-1,-1,0)
47.21	1.9251	11.3	(1,1,-2,0)
47.77	1.9038	10.8	(0,0,0,8)
53.32	1.7180	2.6	(2,-1,-1,4)
53.32	1.7180	1.3	(1,1,-2,4)
55.09	1.6672	1.5	(2,-2,0,0)
55.09	1.6672	3.1	(2,0,-2,0)
55.59	1.6533	3.0	(1,-1,0,8)
55.59	1.6533	6.1	(1,0,-1,8)
60.64	1.5272	7.1	(2,-2,0,4)
60.64	1.5272	14.2	(2,0,-2,4)
69.43	1.3537	20.7	(2,-1,-1,8)
75.43	1.2603	1.2	(3,-2,-1,0)
75.43	1.2603	1.2	(3,-1,-2,0)
75.43	1.2603	1.2	(2,1,-3,0)
75.85	1.2542	1.2	(2,-2,0,8)
75.85	1.2542	2.5	(2,0,-2,8)
80.23	1.1964	6.4	(3,-2,-1,4)

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Energy Properties

Formation Energy/atom

-1.21987

eV/atom

Energy/atom

-6.47431

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6322

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

3.9558

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8785

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3986

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyrq aaadsoao aaaelrsp aaaetvzc aaafwyso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103423

Reference Citation

The crystal structure and related material properties of ErNiP were obtained from the Materials Project database (MP-ID: mp-1103423, 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_ErNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85016763
_cell_length_b   3.85016763
_cell_length_c   15.23056456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNiP
_chemical_formula_sum   'Er4 Ni4 P4'
_cell_volume   195.52660377
_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  0.00000000  -0.00000000  0.50001173  1.0
  Er  Er1  1  0.00000000  -0.00000000  -0.00001089  1.0
  Er  Er2  1  0.00000000  -0.00000000  0.24997416  1.0
  Er  Er3  1  0.00000000  -0.00000000  0.75002386  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.37089106  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.62916120  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.87085241  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.12909626  1.0
  P  P8  1  0.33333300  0.66666700  0.87762318  1.0
  P  P9  1  0.66666700  0.33333300  0.12238653  1.0
  P  P10  1  0.66666700  0.33333300  0.37759001  1.0
  P  P11  1  0.33333300  0.66666700  0.62240049  1.0

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