YNiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102854 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YNiP

MP-ID

mp-1102854

Elements

Sites

Density

5.8737

g/cm³

Volume

201.94

Å³

Cell a

3.8708

Cell b

3.8708

Cell c

15.5636

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
26.59	3.3524	5.0	(1,-1,0,0)
26.59	3.3520	9.9	(1,0,-1,0)
27.21	3.2772	2.5	(1,-1,0,1)
27.21	3.2768	5.0	(1,0,-1,1)
31.78	2.8157	1.1	(1,-1,0,3)
31.78	2.8154	2.2	(1,0,-1,3)
35.34	2.5397	49.9	(1,-1,0,4)
35.34	2.5396	100.0	(1,0,-1,4)
39.51	2.2811	1.4	(1,-1,0,5)
39.51	2.2809	2.7	(1,0,-1,5)
46.69	1.9455	19.7	(0,0,0,8)
46.95	1.9354	39.2	(2,-1,-1,0)
46.95	1.9352	19.6	(1,1,-2,0)
54.54	1.6826	1.4	(1,-1,0,8)
54.54	1.6826	2.8	(1,0,-1,8)
54.77	1.6760	1.4	(2,0,-2,0)
60.10	1.5394	10.1	(2,-2,0,4)
60.11	1.5393	20.1	(2,0,-2,4)
68.37	1.3721	23.9	(2,-1,-1,8)
68.37	1.3720	11.9	(1,1,-2,8)
74.76	1.2698	1.1	(2,0,-2,8)
79.19	1.2096	4.3	(1,-1,0,12)
79.19	1.2096	8.6	(1,0,-1,12)
79.57	1.2048	8.6	(3,-2,-1,4)

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Energy Properties

Formation Energy/atom

-1.20539

eV/atom

Energy/atom

-7.10695

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0894

eV/atom

Volume/atom

16.83

Å³

c/a Ratio

4.0207

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

Y · 0.333

Element Family

4d-TM

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

0.1880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4076

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.252

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpfrg aaadstjg aaaekotl aaaereru aaafiwao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102854

Reference Citation

The crystal structure and related material properties of YNiP were obtained from the Materials Project database (MP-ID: mp-1102854, 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_YNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87082743
_cell_length_b   3.87082743
_cell_length_c   15.56362152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00771899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNiP
_chemical_formula_sum   'Y4 Ni4 P4'
_cell_volume   201.93664042
_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
  Y  Y0  1  -0.00000000  -0.00000000  0.50000000  1.0
  Y  Y1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Y  Y2  1  0.99968974  0.00031026  0.75000000  1.0
  Y  Y3  1  0.00031026  0.99968974  0.25000000  1.0
  Ni  Ni4  1  0.66639705  0.33360295  0.62828211  1.0
  Ni  Ni5  1  0.33360295  0.66639705  0.37171789  1.0
  Ni  Ni6  1  0.33360295  0.66639705  0.12828211  1.0
  Ni  Ni7  1  0.66639705  0.33360295  0.87171789  1.0
  P  P8  1  0.66692691  0.33307309  0.12303410  1.0
  P  P9  1  0.33307309  0.66692691  0.87696590  1.0
  P  P10  1  0.33307309  0.66692691  0.62303410  1.0
  P  P11  1  0.66692691  0.33307309  0.37696590  1.0

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