TbRe2NiC

高熵材料 HEA

MP-ID: mp-3250456 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbRe2NiC

MP-ID

mp-3250456

Elements

Sites

Density

13.1770

g/cm³

Volume

151.74

Å³

Cell a

5.6067

Cell b

5.6067

Cell c

7.5482

α Angle

90.00

β Angle

90.00

γ Angle

140.25

Space Group

Cmcm

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
16.81	5.2727	44.6	(1,-1,0)
20.55	4.3225	9.2	(1,-1,1)
23.57	3.7741	1.5	(0,0,2)
27.54	3.2386	13.8	(0,1,1)
27.54	3.2386	13.8	(1,0,1)
29.10	3.0690	63.9	(1,-1,2)
34.01	2.6364	4.9	(2,-2,0)
34.50	2.5994	61.3	(0,1,2)
34.50	2.5994	61.3	(1,0,2)
34.71	2.5843	89.5	(1,-2,0)
34.71	2.5843	89.5	(2,-1,0)
36.09	2.4889	49.4	(2,-2,1)
36.76	2.4450	9.9	(1,-2,1)
36.76	2.4450	9.9	(2,-1,1)
39.69	2.2708	60.0	(1,-1,3)
41.80	2.1613	23.0	(2,-2,2)
42.39	2.1323	5.4	(1,-2,2)
42.39	2.1323	5.4	(2,-1,2)
43.96	2.0596	100.0	(1,0,3)
47.71	1.9063	59.0	(1,1,0)
48.23	1.8871	6.6	(0,0,4)
49.38	1.8455	6.4	(2,-3,0)
49.38	1.8455	6.4	(3,-2,0)
50.12	1.8202	14.0	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.36907

eV/atom

Energy/atom

-31.96439

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9644

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

1.3463

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.1549

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4601

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250456

Reference Citation

The crystal structure and related material properties of TbRe2NiC were obtained from the Materials Project database (MP-ID: mp-3250456, 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_TbRe2NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60670061
_cell_length_b   5.60670211
_cell_length_c   7.54823357
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.24671451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbRe2NiC
_chemical_formula_sum   'Tb2 Re4 Ni2 C2'
_cell_volume   151.73621326
_cell_formula_units_Z   2
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  0.53173843  0.46826157  0.25000000  1.0
  Tb  Tb1  1  0.46826157  0.53173843  0.75000000  1.0
  Re  Re2  1  0.82111050  0.17888950  0.06540455  1.0
  Re  Re3  1  0.17888950  0.82111050  0.93459545  1.0
  Re  Re4  1  0.17888950  0.82111050  0.56540455  1.0
  Re  Re5  1  0.82111050  0.17888950  0.43459545  1.0
  Ni  Ni6  1  0.25343455  0.74656545  0.25000000  1.0
  Ni  Ni7  1  0.74656545  0.25343455  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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