TbReSi2Tc3

高熵材料 HEA

MP-ID: mp-3293894 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

TbReSi2Tc3

MP-ID

mp-3293894

Elements

Sites

Density

10.3943

g/cm³

Volume

222.16

Å³

Cell a

7.0341

Cell b

7.6148

Cell c

4.1476

α Angle

90.00

β Angle

90.00

γ Angle

90.06

Space Group

P2/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
11.62	7.6148	9.0	(0,1,0)
12.58	7.0341	19.8	(1,0,0)
17.15	5.1699	21.4	(1,-1,0)
17.17	5.1641	2.7	(1,1,0)
21.42	4.1476	8.2	(0,0,1)
23.36	3.8074	1.8	(0,2,0)
24.44	3.6423	32.7	(0,1,1)
25.32	3.5170	28.3	(2,0,0)
27.57	3.2351	56.7	(1,-1,1)
27.58	3.2337	21.7	(1,1,1)
27.93	3.1943	5.4	(2,-1,0)
27.96	3.1916	1.2	(2,1,0)
31.91	2.8048	1.1	(0,2,1)
33.40	2.6824	1.7	(2,0,1)
34.41	2.6061	49.6	(1,-2,1)
34.43	2.6046	82.3	(1,2,1)
34.70	2.5849	12.9	(2,-2,0)
34.74	2.5820	1.3	(2,2,0)
35.36	2.5383	2.4	(0,3,0)
35.47	2.5307	100.0	(2,-1,1)
35.49	2.5294	46.7	(2,1,1)
37.66	2.3884	59.1	(1,-3,0)
37.69	2.3867	61.5	(1,3,0)
40.23	2.2416	12.1	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.60281

eV/atom

Energy/atom

-26.18546

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1855

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

0.5896

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

Tc · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

74.2643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2799

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.322

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293894

Reference Citation

The crystal structure and related material properties of TbReSi2Tc3 were obtained from the Materials Project database (MP-ID: mp-3293894, 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_TbReSi2Tc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03405336
_cell_length_b   7.61480256
_cell_length_c   4.14758018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.06466349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbReSi2Tc3
_chemical_formula_sum   'Tb2 Re2 Si4 Tc6'
_cell_volume   222.15639513
_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  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  Re  Re2  1  0.57973438  0.15833244  0.00000000  1.0
  Re  Re3  1  0.42026562  0.84166756  0.00000000  1.0
  Si  Si4  1  0.27206621  0.30719249  0.00000000  1.0
  Si  Si5  1  0.72793379  0.69280751  0.00000000  1.0
  Si  Si6  1  0.77433724  0.19395098  0.50000000  1.0
  Si  Si7  1  0.22566276  0.80604902  0.50000000  1.0
  Tc  Tc8  1  0.65365390  0.89278980  0.50000000  1.0
  Tc  Tc9  1  0.07974221  0.34238409  0.50000000  1.0
  Tc  Tc10  1  0.34634610  0.10721020  0.50000000  1.0
  Tc  Tc11  1  0.92025779  0.65761591  0.50000000  1.0
  Tc  Tc12  1  0.15322130  0.60753506  0.00000000  1.0
  Tc  Tc13  1  0.84677870  0.39246494  0.00000000  1.0

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