Lu2SnB2Rh5

高熵材料 HEA

MP-ID: mp-3295874 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Lu2SnB2Rh5

MP-ID

mp-3295874

Elements

Sites

Density

11.6287

g/cm³

Volume

286.96

Å³

Cell a

9.4115

Cell b

9.4115

Cell c

3.2397

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.86	4.7058	1.5	(2,0,0)
21.11	4.2090	12.5	(2,1,0)
26.79	3.3275	3.1	(2,2,0)
30.03	2.9762	4.9	(3,1,0)
30.69	2.9129	3.7	(1,1,1)
33.58	2.6685	5.6	(2,0,1)
34.36	2.6103	8.9	(3,2,0)
34.95	2.5673	97.8	(2,1,1)
38.25	2.3529	7.3	(4,0,0)
38.79	2.3212	40.2	(2,2,1)
39.48	2.2826	77.7	(4,1,0)
40.67	2.2183	16.3	(3,3,0)
41.19	2.1917	100.0	(3,1,1)
42.98	2.1045	38.1	(4,2,0)
44.58	2.0326	25.2	(3,2,1)
47.78	1.9038	7.5	(4,0,1)
48.35	1.8823	1.7	(5,0,0)
52.35	1.7477	7.0	(5,2,0)
55.21	1.6637	2.0	(4,4,0)
56.84	1.6198	22.2	(0,0,2)
57.06	1.6141	10.7	(5,3,0)
58.88	1.5686	2.6	(6,0,0)
60.16	1.5381	2.5	(5,2,1)
61.32	1.5118	1.7	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.93753

eV/atom

Energy/atom

-24.56551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5655

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.3442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

4.8150

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3824

smaller = more stable mixing

VEC

5.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295874

Reference Citation

The crystal structure and related material properties of Lu2SnB2Rh5 were obtained from the Materials Project database (MP-ID: mp-3295874, 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_Lu2SnB2Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41152969
_cell_length_b   9.41152969
_cell_length_c   3.23968782
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2SnB2Rh5
_chemical_formula_sum   'Lu4 Sn2 B4 Rh10'
_cell_volume   286.96147570
_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  0.82490326  0.32490326  0.00000000  1.0
  Lu  Lu1  1  0.32490326  0.17509674  0.00000000  1.0
  Lu  Lu2  1  0.67509674  0.82490326  0.00000000  1.0
  Lu  Lu3  1  0.17509674  0.67509674  0.00000000  1.0
  Sn  Sn4  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn5  1  0.50000000  0.50000000  0.00000000  1.0
  B  B6  1  0.62181231  0.12181231  0.00000000  1.0
  B  B7  1  0.12181231  0.37818769  0.00000000  1.0
  B  B8  1  0.87818769  0.62181231  0.00000000  1.0
  B  B9  1  0.37818769  0.87818769  0.00000000  1.0
  Rh  Rh10  1  0.07090070  0.22419389  0.50000000  1.0
  Rh  Rh11  1  0.22419389  0.92909930  0.50000000  1.0
  Rh  Rh12  1  0.77580611  0.07090070  0.50000000  1.0
  Rh  Rh13  1  0.92909930  0.77580611  0.50000000  1.0
  Rh  Rh14  1  0.42909930  0.72419389  0.50000000  1.0
  Rh  Rh15  1  0.57090070  0.27580611  0.50000000  1.0
  Rh  Rh16  1  0.72419389  0.57090070  0.50000000  1.0
  Rh  Rh17  1  0.27580611  0.42909930  0.50000000  1.0
  Rh  Rh18  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh19  1  0.00000000  0.50000000  0.50000000  1.0

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