LuSc(Re2Si)4

高熵材料 HEA

MP-ID: mp-3295726 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LuSc(Re2Si)4

MP-ID

mp-3295726

Elements

Sites

Density

13.7911

g/cm³

Volume

219.37

Å³

Cell a

7.2969

Cell b

7.2969

Cell c

4.1205

α Angle

90.00

β Angle

90.00

γ Angle

89.19

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
12.13	7.2962	11.3	(1,0,0)
17.07	5.1958	41.3	(1,1,0)
17.31	5.1233	45.9	(1,-1,0)
21.57	4.1205	2.2	(0,0,1)
24.40	3.6481	1.6	(2,0,0)
27.18	3.2815	13.1	(2,1,0)
27.63	3.2285	31.0	(1,1,1)
27.78	3.2109	75.7	(1,-1,1)
32.79	2.7314	4.0	(2,0,1)
34.95	2.5669	66.1	(2,1,1)
35.21	2.5492	62.0	(2,-1,1)
38.87	2.3170	24.4	(3,1,0)
38.87	2.3170	24.4	(1,3,0)
39.21	2.2976	46.0	(3,-1,0)
41.07	2.1976	100.0	(2,2,1)
41.51	2.1755	73.0	(2,-2,1)
43.19	2.0944	5.9	(3,0,1)
43.95	2.0602	70.3	(0,0,2)
44.48	2.0369	6.2	(3,2,0)
44.88	2.0196	32.3	(3,1,1)
45.09	2.0106	15.0	(3,-2,0)
45.18	2.0067	29.3	(3,-1,1)
45.18	2.0067	29.3	(1,-3,1)
47.47	1.9152	6.3	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.51126

eV/atom

Energy/atom

-36.50114

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.5011

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

0.5647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

2.0967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2054

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295726

Reference Citation

The crystal structure and related material properties of LuSc(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295726, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LuSc(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29689378
_cell_length_b   7.29689341
_cell_length_c   4.12048431
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.19475042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSc(Re2Si)4
_chemical_formula_sum   'Lu1 Sc1 Re8 Si4'
_cell_volume   219.37210278
_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
  Lu  Lu0  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.65934959  0.90754888  0.00000000  1.0
  Re  Re3  1  0.15573489  0.59913219  0.50000000  1.0
  Re  Re4  1  0.09245112  0.34065041  0.00000000  1.0
  Re  Re5  1  0.90754888  0.65934959  0.00000000  1.0
  Re  Re6  1  0.40086781  0.84426511  0.50000000  1.0
  Re  Re7  1  0.59913219  0.15573489  0.50000000  1.0
  Re  Re8  1  0.34065041  0.09245112  0.00000000  1.0
  Re  Re9  1  0.84426511  0.40086781  0.50000000  1.0
  Si  Si10  1  0.20343108  0.79656892  0.00000000  1.0
  Si  Si11  1  0.79656892  0.20343108  0.00000000  1.0
  Si  Si12  1  0.70974930  0.70974930  0.50000000  1.0
  Si  Si13  1  0.29025070  0.29025070  0.50000000  1.0

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