Y5ReWC7

High-Entropy Materials HEA

MP-ID: mp-3295340 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y5ReWC7

MP-ID

mp-3295340

Elements

Sites

Density

7.3947

g/cm³

Volume

201.80

Å³

Cell a

8.3673

Cell b

8.3673

Cell c

3.4244

α Angle

90.00

β Angle

90.00

γ Angle

122.68

Space Group

Amm2

Point Group

mm2

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
12.05	7.3422	68.2	(1,-1,0,0)
12.57	7.0428	19.1	(1,0,-1,0)
21.26	4.1790	6.5	(2,-1,-1,0)
22.15	4.0131	6.4	(1,1,-2,0)
25.29	3.5214	15.9	(2,0,-2,0)
26.02	3.4244	3.1	(0,0,0,1)
28.77	3.1035	12.6	(1,-1,0,1)
28.99	3.0797	26.4	(1,0,-1,1)
32.46	2.7580	45.9	(3,-2,-1,0)
33.07	2.7087	70.8	(3,-1,-2,0)
33.84	2.6487	21.1	(2,-1,-1,1)
34.06	2.6321	30.8	(2,1,-3,0)
34.43	2.6049	100.0	(1,1,-2,1)
35.86	2.5041	97.6	(2,-2,0,1)
36.60	2.4550	18.2	(2,0,-2,1)
38.34	2.3476	18.8	(3,0,-3,0)
42.07	2.1480	28.5	(3,-2,-1,1)
44.65	2.0296	12.9	(4,-3,-1,0)
45.19	2.0065	18.4	(2,2,-4,0)
45.88	1.9778	5.8	(4,-1,-3,0)
46.92	1.9363	1.4	(3,0,-3,1)
46.94	1.9356	5.8	(3,1,-4,0)
49.67	1.8355	5.7	(4,-4,0,0)
51.93	1.7607	1.9	(4,0,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.49041

eV/atom

Energy/atom

-20.13163

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1316

eV/atom

Volume/atom

14.41

Å³

c/a Ratio

0.4093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

0.2867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.725%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6150

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-97.001

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295340

Reference Citation

The crystal structure and related material properties of Y5ReWC7 were obtained from the Materials Project database (MP-ID: mp-3295340, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y5ReWC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36732799
_cell_length_b   8.36732777
_cell_length_c   3.42441815
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.67968025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5ReWC7
_chemical_formula_sum   'Y5 Re1 W1 C7'
_cell_volume   201.79894492
_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  0.49846601  0.50153399  0.00000000  1.0
  Y  Y1  1  0.07513635  0.33443775  0.50000000  1.0
  Y  Y2  1  0.92794683  0.66791877  0.50000000  1.0
  Y  Y3  1  0.66556225  0.92486365  0.50000000  1.0
  Y  Y4  1  0.33208123  0.07205317  0.50000000  1.0
  Re  Re5  1  0.28647899  0.71352101  0.00000000  1.0
  W  W6  1  0.71361440  0.28638560  0.00000000  1.0
  C  C7  1  0.62522289  0.37477711  0.50000000  1.0
  C  C8  1  0.37282177  0.62717823  0.50000000  1.0
  C  C9  1  0.00012168  0.99987832  0.00000000  1.0
  C  C10  1  0.16848162  0.16718440  0.00000000  1.0
  C  C11  1  0.83281560  0.83151838  0.00000000  1.0
  C  C12  1  0.00032666  0.49907628  0.00000000  1.0
  C  C13  1  0.50092372  0.99967334  0.00000000  1.0

Get direct link