Tb2Re2Si2C

高熵材料 HEA

MP-ID: mp-1025189 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb2Re2Si2C

MP-ID

mp-1025189

Elements

Sites

Density

10.3711

g/cm³

Volume

121.44

Å³

Cell a

5.8470

Cell b

5.8470

Cell c

6.9673

α Angle

54.98

β Angle

54.98

γ Angle

40.09

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.07	5.5159	27.7	(0,0,1)
20.42	4.3486	5.8	(1,1,0)
24.45	3.6401	9.9	(1,0,0)
25.58	3.4822	9.0	(1,1,2)
25.64	3.4739	16.7	(1,0,1)
32.46	2.7580	2.4	(0,0,2)
32.76	2.7338	5.5	(1,0,-1)
33.12	2.7048	44.2	(1,1,-1)
33.24	2.6949	96.2	(2,1,1)
33.44	2.6799	12.7	(2,2,2)
33.84	2.6489	13.1	(2,2,1)
35.45	2.5319	100.0	(1,0,2)
38.32	2.3490	23.9	(2,1,0)
39.90	2.2595	5.4	(1,1,3)
40.51	2.2267	29.0	(2,2,3)
45.13	2.0088	1.3	(2,1,3)
45.25	2.0041	29.5	(1,-1,0)
46.09	1.9692	3.4	(1,0,-2)
47.19	1.9262	2.9	(3,2,2)
48.32	1.8836	3.4	(1,-1,1)
48.72	1.8691	4.8	(1,1,-2)
49.10	1.8553	6.4	(2,1,-1)
49.50	1.8416	4.7	(1,0,3)
49.58	1.8386	2.7	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.61810

eV/atom

Energy/atom

-8.36861

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3686

eV/atom

Volume/atom

17.35

Å³

c/a Ratio

1.1916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Tb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.2497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4741

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadchmd aaadvvas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025189

Reference Citation

The crystal structure and related material properties of Tb2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025189, 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_Tb2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84694746
_cell_length_b   5.84694746
_cell_length_c   6.96731148
_cell_angle_alpha   54.97592633
_cell_angle_beta   54.97592633
_cell_angle_gamma   40.08926082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Re2Si2C
_chemical_formula_sum   'Tb2 Re2 Si2 C1'
_cell_volume   121.43662118
_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  0.42813600  0.42813600  0.30018300  1.0
  Tb  Tb1  1  0.57186400  0.57186400  0.69981700  1.0
  Re  Re2  1  0.79332600  0.79332600  0.09192600  1.0
  Re  Re3  1  0.20667400  0.20667400  0.90807400  1.0
  Si  Si4  1  0.85713900  0.85713900  0.68378700  1.0
  Si  Si5  1  0.14286100  0.14286100  0.31621300  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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