LuScReB6

高熵材料 HEA

MP-ID: mp-3295142 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

LuScReB6

MP-ID

mp-3295142

Elements

Sites

Density

8.7166

g/cm³

Volume

358.90

Å³

Cell a

3.5540

Cell b

8.9538

Cell c

11.2788

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.62	7.0127	53.2	(0,1,1)
15.71	5.6394	4.9	(0,0,2)
19.83	4.4769	16.1	(0,2,0)
21.35	4.1611	14.2	(0,2,1)
25.06	3.5540	100.0	(1,0,0)
25.40	3.5063	1.1	(0,2,2)
25.70	3.4664	11.6	(0,1,3)
28.15	3.1701	17.8	(1,1,1)
29.71	3.0067	1.5	(1,0,2)
30.99	2.8853	45.6	(0,3,1)
31.06	2.8791	35.3	(0,2,3)
31.73	2.8197	11.4	(0,0,4)
32.16	2.7835	10.7	(1,2,0)
33.15	2.7024	7.5	(1,2,1)
33.31	2.6895	54.3	(0,1,4)
33.98	2.6379	12.3	(0,3,2)
35.98	2.4960	1.3	(1,2,2)
36.20	2.4815	8.6	(1,1,3)
38.51	2.3376	16.4	(0,3,3)
40.26	2.2400	54.8	(1,3,1)
40.29	2.2384	9.4	(0,4,0)
40.32	2.2371	43.6	(1,2,3)
40.85	2.2089	15.5	(1,0,4)
42.14	2.1446	67.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.80825

eV/atom

Energy/atom

-17.02681

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0268

eV/atom

Volume/atom

9.97

Å³

c/a Ratio

3.1736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.2721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2970

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295142

Reference Citation

The crystal structure and related material properties of LuScReB6 were obtained from the Materials Project database (MP-ID: mp-3295142, 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_LuScReB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55394807
_cell_length_b   8.95375938
_cell_length_c   11.27878667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuScReB6
_chemical_formula_sum   'Lu4 Sc4 Re4 B24'
_cell_volume   358.90447987
_cell_formula_units_Z   4
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  0.32194007  0.41375440  1.0
  Lu  Lu1  1  0.50000000  0.67805993  0.58624560  1.0
  Lu  Lu2  1  0.50000000  0.17805993  0.91375440  1.0
  Lu  Lu3  1  0.50000000  0.82194007  0.08624560  1.0
  Sc  Sc4  1  0.50000000  0.44398192  0.12961540  1.0
  Sc  Sc5  1  0.50000000  0.55601808  0.87038460  1.0
  Sc  Sc6  1  0.50000000  0.05601808  0.62961540  1.0
  Sc  Sc7  1  0.50000000  0.94398192  0.37038460  1.0
  Re  Re8  1  0.50000000  0.14069963  0.18106614  1.0
  Re  Re9  1  0.50000000  0.85930037  0.81893386  1.0
  Re  Re10  1  0.50000000  0.35930037  0.68106614  1.0
  Re  Re11  1  0.50000000  0.64069963  0.31893386  1.0
  B  B12  1  0.00000000  0.09665154  0.47349999  1.0
  B  B13  1  0.00000000  0.90334846  0.52650001  1.0
  B  B14  1  0.00000000  0.40334846  0.97349999  1.0
  B  B15  1  0.00000000  0.59665154  0.02650001  1.0
  B  B16  1  0.00000000  0.12981559  0.31730433  1.0
  B  B17  1  0.00000000  0.87018441  0.68269567  1.0
  B  B18  1  0.00000000  0.37018441  0.81730433  1.0
  B  B19  1  0.00000000  0.62981559  0.18269567  1.0
  B  B20  1  0.00000000  0.05369396  0.06650343  1.0
  B  B21  1  0.00000000  0.94630604  0.93349657  1.0
  B  B22  1  0.00000000  0.44630604  0.56650343  1.0
  B  B23  1  0.00000000  0.55369396  0.43349657  1.0
  B  B24  1  0.00000000  0.48071803  0.28700093  1.0
  B  B25  1  0.00000000  0.51928197  0.71299907  1.0
  B  B26  1  0.00000000  0.01928197  0.78700093  1.0
  B  B27  1  0.00000000  0.98071803  0.21299907  1.0
  B  B28  1  0.00000000  0.25358771  0.08052197  1.0
  B  B29  1  0.00000000  0.74641229  0.91947803  1.0
  B  B30  1  0.00000000  0.24641229  0.58052197  1.0
  B  B31  1  0.00000000  0.75358771  0.41947803  1.0
  B  B32  1  0.00000000  0.29522260  0.23591527  1.0
  B  B33  1  0.00000000  0.70477740  0.76408473  1.0
  B  B34  1  0.00000000  0.20477740  0.73591527  1.0
  B  B35  1  0.00000000  0.79522260  0.26408473  1.0

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