Tb4YW2C7

高熵材料 HEA

MP-ID: mp-3295103 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tb4YW2C7

MP-ID

mp-3295103

Elements

Sites

Density

9.5385

g/cm³

Volume

204.79

Å³

Cell a

8.4490

Cell b

8.4490

Cell c

3.4264

α Angle

90.00

β Angle

90.00

γ Angle

123.15

Space Group

Cmmm

Point Group

mmm

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
11.91	7.4303	40.1	(1,-1,0,0)
12.51	7.0740	1.6	(1,0,-1,0)
23.95	3.7152	11.0	(2,-2,0,0)
25.18	3.5370	8.0	(2,0,-2,0)
26.00	3.4264	2.2	(0,0,0,1)
28.69	3.1115	6.2	(1,-1,0,1)
28.95	3.0837	24.6	(1,0,-1,1)
32.11	2.7879	33.2	(3,-2,-1,0)
32.82	2.7290	73.4	(3,-1,-2,0)
33.70	2.6595	19.8	(2,-1,-1,1)
33.97	2.6387	33.8	(2,1,-3,0)
34.38	2.6082	92.5	(1,1,-2,1)
35.65	2.5188	100.0	(2,-2,0,1)
36.51	2.4610	5.2	(2,0,-2,1)
36.51	2.4610	5.2	(0,2,-2,1)
38.17	2.3580	11.5	(3,0,-3,0)
38.17	2.3580	11.5	(0,3,-3,0)
41.77	2.1625	11.4	(3,-2,-1,1)
42.34	2.1347	5.2	(3,-1,-2,1)
43.28	2.0906	1.8	(2,1,-3,1)
43.28	2.0906	1.8	(1,2,-3,1)
44.12	2.0527	5.1	(4,-3,-1,0)
44.12	2.0527	5.1	(3,-4,1,0)
45.08	2.0110	12.4	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.49007

eV/atom

Energy/atom

-23.17475

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1748

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

0.4055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.9033

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6667

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295103

Reference Citation

The crystal structure and related material properties of Tb4YW2C7 were obtained from the Materials Project database (MP-ID: mp-3295103, 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_Tb4YW2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44896669
_cell_length_b   8.44896597
_cell_length_c   3.42643171
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.14788047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4YW2C7
_chemical_formula_sum   'Tb4 Y1 W2 C7'
_cell_volume   204.79089890
_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  0.07180676  0.32959565  0.50000000  1.0
  Tb  Tb1  1  0.92819324  0.67040435  0.50000000  1.0
  Tb  Tb2  1  0.67040435  0.92819324  0.50000000  1.0
  Tb  Tb3  1  0.32959565  0.07180676  0.50000000  1.0
  Y  Y4  1  0.50000000  0.50000000  0.00000000  1.0
  W  W5  1  0.71280486  0.28719514  0.00000000  1.0
  W  W6  1  0.28719514  0.71280486  0.00000000  1.0
  C  C7  1  0.62588577  0.37411423  0.50000000  1.0
  C  C8  1  0.37411423  0.62588577  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.16750278  0.16750278  0.00000000  1.0
  C  C11  1  0.83249722  0.83249722  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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