Tb3Lu(CuSi3)2

高熵材料 HEA

MP-ID: mp-3251319 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Tb3Lu(CuSi3)2

MP-ID

mp-3251319

Elements

Sites

Density

7.1107

g/cm³

Volume

221.23

Å³

Cell a

7.9786

Cell b

7.9374

Cell c

5.6743

α Angle

69.50

β Angle

68.73

γ Angle

41.77

Space Group

Fmm2

Point Group

mm2

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
16.91	5.2440	1.1	(1,0,0)
21.93	4.0530	16.5	(1,0,1)
22.39	3.9713	1.4	(0,1,1)
24.98	3.5644	4.1	(2,1,0)
25.91	3.4385	50.4	(1,0,-1)
25.93	3.4362	25.1	(2,2,0)
34.20	2.6220	100.0	(2,0,0)
34.20	2.6220	33.3	(2,2,2)
34.21	2.6210	33.4	(3,2,1)
34.21	2.6210	33.4	(1,2,-1)
35.70	2.5148	1.3	(2,0,1)
44.72	2.0265	22.2	(2,0,2)
45.69	1.9856	21.0	(0,2,2)
45.72	1.9843	20.9	(3,2,-1)
45.72	1.9843	20.9	(3,4,1)
51.23	1.7831	2.0	(1,-2,-1)
51.23	1.7831	2.0	(1,2,3)
51.26	1.7822	4.0	(4,2,0)
51.26	1.7822	4.0	(2,4,0)
52.41	1.7458	3.8	(3,0,1)
52.41	1.7458	11.3	(1,-2,1)
52.42	1.7456	7.5	(4,2,2)
53.28	1.7192	3.6	(2,0,-2)
53.28	1.7192	3.6	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.78656

eV/atom

Energy/atom

-17.96117

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9612

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

0.7112

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.5771

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3596

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251319

Reference Citation

The crystal structure and related material properties of Tb3Lu(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3251319, 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_Tb3Lu(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97856801
_cell_length_b   7.93737886
_cell_length_c   5.67430264
_cell_angle_alpha   69.50264452
_cell_angle_beta   68.72550831
_cell_angle_gamma   41.77187054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Lu(CuSi3)2
_chemical_formula_sum   'Tb3 Lu1 Cu2 Si6'
_cell_volume   221.23212692
_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  0.25034172  0.24965928  0.25034072  1.0
  Tb  Tb1  1  0.75034072  0.74965828  0.75034172  1.0
  Tb  Tb2  1  0.75654837  0.24345263  0.75654637  1.0
  Lu  Lu3  1  0.24430157  0.75569943  0.24429957  1.0
  Cu  Cu4  1  0.66336338  0.66947426  0.33052474  1.0
  Cu  Cu5  1  0.33052574  0.33663662  0.66336238  1.0
  Si  Si6  1  0.83329297  0.82963522  0.17036378  1.0
  Si  Si7  1  0.82849480  0.33996024  0.17196957  1.0
  Si  Si8  1  0.66003976  0.17150520  0.34042561  1.0
  Si  Si9  1  0.34042661  0.82802943  0.66003876  1.0
  Si  Si10  1  0.17197057  0.65957339  0.82849380  1.0
  Si  Si11  1  0.17036478  0.16670703  0.83329197  1.0

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