Lu4ReB12Ru

高熵材料 HEA

MP-ID: mp-3293660 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Lu4ReB12Ru

MP-ID

mp-3293660

Elements

Sites

Density

10.0605

g/cm³

Volume

368.69

Å³

Cell a

3.5954

Cell b

9.0135

Cell c

11.3770

α Angle

90.22

β Angle

90.00

γ Angle

90.00

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
7.77	11.3769	1.9	(0,0,1)
9.81	9.0135	3.1	(0,1,0)
12.51	7.0781	1.3	(0,1,-1)
12.55	7.0518	3.0	(0,1,1)
24.76	3.5954	100.0	(1,0,0)
25.26	3.5259	2.3	(0,2,2)
27.85	3.2031	1.0	(1,1,1)
30.75	2.9076	16.0	(0,3,-1)
30.76	2.9072	16.2	(0,2,-3)
30.81	2.9022	20.2	(0,3,1)
30.87	2.8962	16.8	(0,2,3)
31.45	2.8442	23.0	(0,0,4)
32.99	2.7154	14.1	(0,1,-4)
33.06	2.7094	13.5	(0,1,4)
33.68	2.6609	15.0	(0,3,-2)
33.79	2.6525	10.8	(0,3,2)
35.67	2.5174	2.3	(1,2,2)
37.32	2.4094	2.2	(0,2,-4)
38.14	2.3594	4.8	(0,3,-3)
38.29	2.3506	6.4	(0,3,3)
39.87	2.2609	19.3	(1,3,-1)
39.88	2.2606	19.5	(1,2,-3)
39.92	2.2583	24.0	(1,3,1)
39.97	2.2555	20.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.79384

eV/atom

Energy/atom

-18.47778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4778

eV/atom

Volume/atom

10.24

Å³

c/a Ratio

3.1643

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

0.000000

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

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

5.2473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3246

smaller = more stable mixing

VEC

3.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.419

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293660

Reference Citation

The crystal structure and related material properties of Lu4ReB12Ru were obtained from the Materials Project database (MP-ID: mp-3293660, 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_Lu4ReB12Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59541342
_cell_length_b   9.01351328
_cell_length_c   11.37697398
_cell_angle_alpha   90.21931691
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4ReB12Ru
_chemical_formula_sum   'Lu8 Re2 B24 Ru2'
_cell_volume   368.69438263
_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
  Lu  Lu0  1  0.00000000  0.31985402  0.41270286  1.0
  Lu  Lu1  1  0.00000000  0.68014598  0.58729714  1.0
  Lu  Lu2  1  0.00000000  0.82472451  0.08375817  1.0
  Lu  Lu3  1  0.00000000  0.17527549  0.91624183  1.0
  Lu  Lu4  1  0.00000000  0.94289443  0.37099589  1.0
  Lu  Lu5  1  0.00000000  0.05710557  0.62900411  1.0
  Lu  Lu6  1  0.00000000  0.44289297  0.12897180  1.0
  Lu  Lu7  1  0.00000000  0.55710703  0.87102820  1.0
  Re  Re8  1  0.00000000  0.13783949  0.17992289  1.0
  Re  Re9  1  0.00000000  0.86216051  0.82007711  1.0
  B  B10  1  0.50000000  0.55346010  0.43382754  1.0
  B  B11  1  0.50000000  0.44653990  0.56617246  1.0
  B  B12  1  0.50000000  0.05270020  0.06636456  1.0
  B  B13  1  0.50000000  0.94729980  0.93363544  1.0
  B  B14  1  0.50000000  0.74932690  0.41974873  1.0
  B  B15  1  0.50000000  0.25067310  0.58025127  1.0
  B  B16  1  0.50000000  0.24974755  0.08040457  1.0
  B  B17  1  0.50000000  0.75025245  0.91959543  1.0
  B  B18  1  0.50000000  0.79135482  0.26539997  1.0
  B  B19  1  0.50000000  0.20864518  0.73460003  1.0
  B  B20  1  0.50000000  0.29280698  0.23548555  1.0
  B  B21  1  0.50000000  0.70719302  0.76451445  1.0
  B  B22  1  0.50000000  0.63036921  0.18505522  1.0
  B  B23  1  0.50000000  0.36963079  0.81494478  1.0
  B  B24  1  0.50000000  0.13055195  0.31585801  1.0
  B  B25  1  0.50000000  0.86944805  0.68414199  1.0
  B  B26  1  0.50000000  0.98047954  0.21269089  1.0
  B  B27  1  0.50000000  0.01952046  0.78730911  1.0
  B  B28  1  0.50000000  0.48158860  0.28802014  1.0
  B  B29  1  0.50000000  0.51841140  0.71197986  1.0
  B  B30  1  0.50000000  0.60220127  0.02848397  1.0
  B  B31  1  0.50000000  0.39779873  0.97151603  1.0
  B  B32  1  0.50000000  0.10270642  0.47177314  1.0
  B  B33  1  0.50000000  0.89729358  0.52822686  1.0
  Ru  Ru34  1  0.00000000  0.63762967  0.32149690  1.0
  Ru  Ru35  1  0.00000000  0.36237033  0.67850310  1.0

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