Tb4YRe2C7

High-Entropy Materials HEA

MP-ID: mp-3294483 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tb4YRe2C7

MP-ID

mp-3294483

Elements

Sites

Density

9.7868

g/cm³

Volume

200.40

Å³

Cell a

8.3451

Cell b

8.3451

Cell c

3.4352

α Angle

90.00

β Angle

90.00

γ Angle

123.10

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
12.06	7.3374	44.1	(1,-1,0,0)
12.66	6.9906	2.1	(1,0,-1,0)
24.26	3.6687	9.4	(2,-2,0,0)
25.48	3.4953	7.7	(2,0,-2,0)
25.94	3.4352	2.1	(0,0,0,1)
28.69	3.1111	6.0	(1,-1,0,1)
28.96	3.0830	22.6	(1,0,-1,1)
32.52	2.7534	30.2	(3,-2,-1,0)
33.23	2.6961	74.7	(3,-1,-2,0)
33.82	2.6504	18.1	(2,-1,-1,1)
34.39	2.6080	30.3	(2,1,-3,0)
34.51	2.5992	93.9	(1,1,-2,1)
35.81	2.5075	100.0	(2,-2,0,1)
36.68	2.4500	11.6	(2,0,-2,1)
38.64	2.3302	21.0	(3,0,-3,0)
42.06	2.1484	11.8	(3,-2,-1,1)
42.63	2.1209	4.8	(3,-1,-2,1)
43.57	2.0772	3.0	(2,1,-3,1)
44.70	2.0271	9.9	(4,-3,-1,0)
45.64	1.9877	13.4	(2,2,-4,0)
47.13	1.9284	5.9	(3,0,-3,1)
47.39	1.9185	3.3	(3,1,-4,0)
49.70	1.8344	8.8	(4,-4,0,0)
51.29	1.7812	1.0	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.50098

eV/atom

Energy/atom

-23.33464

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3346

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

0.4116

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

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

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.8531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6518

smaller = more stable mixing

VEC

5.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.231

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294483

Reference Citation

The crystal structure and related material properties of Tb4YRe2C7 were obtained from the Materials Project database (MP-ID: mp-3294483, 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_Tb4YRe2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34511007
_cell_length_b   8.34511004
_cell_length_c   3.43516577
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.10326635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4YRe2C7
_chemical_formula_sum   'Tb4 Y1 Re2 C7'
_cell_volume   200.39824541
_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  0.07325188  0.33338607  0.50000000  1.0
  Tb  Tb1  1  0.92674812  0.66661393  0.50000000  1.0
  Tb  Tb2  1  0.66661393  0.92674812  0.50000000  1.0
  Tb  Tb3  1  0.33338607  0.07325188  0.50000000  1.0
  Y  Y4  1  0.50000000  0.50000000  0.00000000  1.0
  Re  Re5  1  0.71431449  0.28568551  0.00000000  1.0
  Re  Re6  1  0.28568551  0.71431449  0.00000000  1.0
  C  C7  1  0.62677361  0.37322639  0.50000000  1.0
  C  C8  1  0.37322639  0.62677361  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.16959477  0.16959477  0.00000000  1.0
  C  C11  1  0.83040523  0.83040523  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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