Y5TcWC7

高熵材料 HEA

MP-ID: mp-3295468 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y5TcWC7

MP-ID

mp-3295468

Elements

Sites

Density

6.6654

g/cm³

Volume

201.90

Å³

Cell a

8.3580

Cell b

8.3580

Cell c

3.4313

α Angle

90.00

β Angle

90.00

γ Angle

122.61

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
12.07	7.3317	41.1	(1,-1,0,0)
12.57	7.0401	13.9	(0,1,-1,0)
12.57	7.0401	13.9	(1,0,-1,0)
21.28	4.1745	5.4	(2,-1,-1,0)
22.15	4.0128	1.5	(1,1,-2,0)
24.28	3.6658	2.4	(2,-2,0,0)
25.30	3.5201	7.8	(2,0,-2,0)
28.73	3.1078	6.3	(1,-1,0,1)
28.95	3.0845	30.3	(1,0,-1,1)
32.51	2.7545	37.7	(3,-2,-1,0)
33.10	2.7065	69.8	(3,-1,-2,0)
33.82	2.6508	16.7	(2,-1,-1,1)
34.07	2.6318	34.1	(2,1,-3,0)
34.39	2.6079	92.5	(1,1,-2,1)
35.85	2.5051	100.0	(2,-2,0,1)
36.57	2.4571	10.3	(2,0,-2,1)
36.78	2.4439	1.8	(3,-3,0,0)
38.36	2.3467	16.7	(3,0,-3,0)
42.06	2.1480	21.1	(3,-2,-1,1)
43.33	2.0883	1.6	(2,1,-3,1)
44.71	2.0269	8.9	(4,-3,-1,0)
45.19	2.0064	16.5	(2,2,-4,0)
45.92	1.9764	3.5	(4,-1,-3,0)
46.91	1.9370	4.9	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.48470

eV/atom

Energy/atom

-18.23692

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2369

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

0.4105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

0.3227

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.737%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6150

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295468

Reference Citation

The crystal structure and related material properties of Y5TcWC7 were obtained from the Materials Project database (MP-ID: mp-3295468, 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_Y5TcWC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35799631
_cell_length_b   8.35799671
_cell_length_c   3.43132279
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.61390582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5TcWC7
_chemical_formula_sum   'Y5 Tc1 W1 C7'
_cell_volume   201.90351968
_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  0.50161153  0.49838847  0.00000000  1.0
  Y  Y1  1  0.07236701  0.33223101  0.50000000  1.0
  Y  Y2  1  0.92424633  0.66440997  0.50000000  1.0
  Y  Y3  1  0.66776899  0.92763299  0.50000000  1.0
  Y  Y4  1  0.33559003  0.07575367  0.50000000  1.0
  Tc  Tc5  1  0.71269304  0.28730696  0.00000000  1.0
  W  W6  1  0.28652997  0.71347003  0.00000000  1.0
  C  C7  1  0.62761686  0.37238314  0.50000000  1.0
  C  C8  1  0.37476564  0.62523436  0.50000000  1.0
  C  C9  1  0.99961547  0.00038453  0.00000000  1.0
  C  C10  1  0.16730533  0.16871619  0.00000000  1.0
  C  C11  1  0.83128381  0.83269467  0.00000000  1.0
  C  C12  1  0.00039505  0.50179205  0.00000000  1.0
  C  C13  1  0.49820795  0.99960495  0.00000000  1.0

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