Tb5TcWC7

高熵材料 HEA

MP-ID: mp-3295432 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5TcWC7

MP-ID

mp-3295432

Elements

Sites

Density

9.4824

g/cm³

Volume

203.23

Å³

Cell a

8.3918

Cell b

8.3918

Cell c

3.4438

α Angle

90.00

β Angle

90.00

γ Angle

123.07

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
12.00	7.3773	10.1	(1,-1,0,0)
12.59	7.0324	14.3	(1,0,-1,0)
21.21	4.1897	3.7	(2,-1,-1,0)
22.23	3.9998	1.1	(1,1,-2,0)
24.13	3.6886	9.5	(2,-2,0,0)
25.87	3.4438	2.6	(0,0,0,1)
28.87	3.0928	33.8	(1,0,-1,1)
32.34	2.7686	29.4	(3,-2,-1,0)
33.03	2.7116	75.1	(3,-1,-2,0)
33.69	2.6604	7.4	(2,-1,-1,1)
34.17	2.6240	37.0	(2,1,-3,0)
34.36	2.6097	88.4	(1,1,-2,1)
35.67	2.5172	100.0	(2,-2,0,1)
36.52	2.4603	2.1	(2,0,-2,1)
36.54	2.4591	2.7	(3,-3,0,0)
38.40	2.3441	13.0	(3,0,-3,0)
41.87	2.1577	11.1	(3,-2,-1,1)
42.43	2.1304	4.9	(3,-1,-2,1)
43.35	2.0872	2.0	(2,1,-3,1)
44.45	2.0382	4.1	(4,-3,-1,0)
45.35	1.9999	12.3	(2,2,-4,0)
46.89	1.9378	13.0	(3,0,-3,1)
49.42	1.8443	10.8	(4,-4,0,0)
51.03	1.7897	3.8	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.49233

eV/atom

Energy/atom

-22.14199

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1420

eV/atom

Volume/atom

14.52

Å³

c/a Ratio

0.4104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

3.0515

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6706

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295432

Reference Citation

The crystal structure and related material properties of Tb5TcWC7 were obtained from the Materials Project database (MP-ID: mp-3295432, 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_Tb5TcWC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39180379
_cell_length_b   8.39180376
_cell_length_c   3.44374620
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.06952631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5TcWC7
_chemical_formula_sum   'Tb5 Tc1 W1 C7'
_cell_volume   203.23124951
_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
  Tb  Tb0  1  0.50163916  0.49836084  0.00000000  1.0
  Tb  Tb1  1  0.07096955  0.33107790  0.50000000  1.0
  Tb  Tb2  1  0.92548002  0.66544865  0.50000000  1.0
  Tb  Tb3  1  0.66892210  0.92903045  0.50000000  1.0
  Tb  Tb4  1  0.33455135  0.07451998  0.50000000  1.0
  Tc  Tc5  1  0.71263443  0.28736557  0.00000000  1.0
  W  W6  1  0.28678684  0.71321316  0.00000000  1.0
  C  C7  1  0.62801871  0.37198129  0.50000000  1.0
  C  C8  1  0.37446481  0.62553519  0.50000000  1.0
  C  C9  1  0.99959867  0.00040133  0.00000000  1.0
  C  C10  1  0.16763858  0.16924677  0.00000000  1.0
  C  C11  1  0.83075323  0.83236142  0.00000000  1.0
  C  C12  1  0.00064543  0.50210389  0.00000000  1.0
  C  C13  1  0.49789611  0.99935457  0.00000000  1.0

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