YNb(NiAs)2

高熵材料 HEA

MP-ID: mp-3293959 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YNb(NiAs)2

MP-ID

mp-3293959

Elements

Sites

Density

7.5792

g/cm³

Volume

196.76

Å³

Cell a

3.9376

Cell b

3.9376

Cell c

14.6541

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
12.08	7.3271	11.5	(0,0,0,2)
26.13	3.4100	1.7	(1,0,-1,0)
28.88	3.0916	1.3	(1,0,-1,2)
32.01	2.7961	13.9	(1,0,-1,3)
35.98	2.4961	100.0	(1,0,-1,4)
36.80	2.4424	2.4	(0,0,0,6)
45.69	1.9856	2.4	(1,0,-1,6)
46.10	1.9688	61.0	(2,-1,-1,0)
47.84	1.9013	2.1	(2,-1,-1,2)
49.78	1.8318	5.9	(0,0,0,8)
51.20	1.7841	15.2	(1,0,-1,7)
57.08	1.6137	5.3	(1,0,-1,8)
57.23	1.6098	2.6	(2,0,-2,3)
59.83	1.5458	21.9	(2,0,-2,4)
60.39	1.5328	3.0	(2,-1,-1,6)
63.29	1.4693	1.3	(1,0,-1,9)
70.18	1.3411	12.4	(2,-1,-1,8)
71.34	1.3220	5.4	(2,0,-2,7)
76.30	1.2480	2.2	(2,0,-2,8)
76.43	1.2462	2.2	(3,-1,-2,3)
76.82	1.2409	4.8	(1,0,-1,11)
78.70	1.2158	12.8	(3,-1,-2,4)
78.70	1.2158	6.4	(1,2,-3,4)
84.22	1.1497	3.8	(1,0,-1,12)

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Energy Properties

Formation Energy/atom

-0.92529

eV/atom

Energy/atom

-17.32965

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3297

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

3.7216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.3640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.186%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3373

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293959

Reference Citation

The crystal structure and related material properties of YNb(NiAs)2 were obtained from the Materials Project database (MP-ID: mp-3293959, 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_YNb(NiAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93755737
_cell_length_b   3.93755723
_cell_length_c   14.65409091
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNb(NiAs)2
_chemical_formula_sum   'Y2 Nb2 Ni4 As4'
_cell_volume   196.76293020
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.25000000  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.75000000  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.16535796  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.83464204  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.66535796  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.33464204  1.0
  As  As8  1  0.33333300  0.66666700  0.62346278  1.0
  As  As9  1  0.66666700  0.33333300  0.37653722  1.0
  As  As10  1  0.66666700  0.33333300  0.12346278  1.0
  As  As11  1  0.33333300  0.66666700  0.87653722  1.0

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