Y4MoW3N8

高熵材料 HEA

MP-ID: mp-3295826 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4MoW3N8

MP-ID

mp-3295826

Elements

Sites

Density

9.6369

g/cm³

Volume

192.15

Å³

Cell a

3.1931

Cell b

5.7147

Cell c

10.5300

α Angle

89.94

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.40	10.5300	24.7	(0,0,1)
15.51	5.7147	6.8	(0,1,0)
16.84	5.2650	25.4	(0,0,2)
17.65	5.0248	78.8	(0,1,1)
17.67	5.0207	57.8	(0,1,-1)
22.96	3.8741	7.1	(0,1,2)
22.98	3.8703	2.2	(0,1,-2)
25.38	3.5100	2.4	(0,0,3)
27.94	3.1931	1.8	(1,0,0)
29.23	3.0557	4.6	(1,0,-1)
29.23	3.0557	4.6	(1,0,1)
29.86	2.9922	11.9	(0,1,3)
29.89	2.9896	6.7	(0,1,-3)
31.30	2.8574	63.0	(0,2,0)
32.11	2.7875	1.3	(1,-1,0)
32.11	2.7875	1.3	(1,1,0)
32.46	2.7583	45.7	(0,2,1)
32.48	2.7570	30.4	(0,2,-1)
32.80	2.7302	2.4	(1,0,2)
33.24	2.6950	8.6	(1,-1,-1)
33.24	2.6950	8.6	(1,1,1)
33.25	2.6944	17.0	(1,-1,1)
33.25	2.6944	17.0	(1,1,-1)
34.06	2.6325	69.0	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.29226

eV/atom

Energy/atom

-22.19600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1960

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

3.2977

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

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.1320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7462

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-100.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295826

Reference Citation

The crystal structure and related material properties of Y4MoW3N8 were obtained from the Materials Project database (MP-ID: mp-3295826, 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_Y4MoW3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19312046
_cell_length_b   5.71472720
_cell_length_c   10.53003387
_cell_angle_alpha   89.94370452
_cell_angle_beta   90.00000536
_cell_angle_gamma   90.00003738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4MoW3N8
_chemical_formula_sum   'Y4 Mo1 W3 N8'
_cell_volume   192.14998944
_cell_formula_units_Z   1
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  0.25000000  0.07894303  0.85305147  1.0
  Y  Y1  1  0.24999900  0.57809568  0.64588913  1.0
  Y  Y2  1  0.75000000  0.92116200  0.14538810  1.0
  Y  Y3  1  0.75000000  0.42116039  0.35388738  1.0
  Mo  Mo4  1  0.75000000  0.06387339  0.59255797  1.0
  W  W5  1  0.25000000  0.43511059  0.09374724  1.0
  W  W6  1  0.25000100  0.93569556  0.40678526  1.0
  W  W7  1  0.75000000  0.56601263  0.90665710  1.0
  N  N8  1  0.25000200  0.16441540  0.24938746  1.0
  N  N9  1  0.25000100  0.66587620  0.25116818  1.0
  N  N10  1  0.74999800  0.83294085  0.75161690  1.0
  N  N11  1  0.75000000  0.33814810  0.75142620  1.0
  N  N12  1  0.25000000  0.76326042  0.99326702  1.0
  N  N13  1  0.24999900  0.25897350  0.50592256  1.0
  N  N14  1  0.74999900  0.23802350  0.00738166  1.0
  N  N15  1  0.75000000  0.73830977  0.49186637  1.0

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