Sc2Be2VRh5

高熵材料 HEA

MP-ID: mp-3295872 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Sc2Be2VRh5

MP-ID

mp-3295872

Elements

Sites

Density

8.2002

g/cm³

Volume

272.73

Å³

Cell a

9.3776

Cell b

9.3776

Cell c

3.1013

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
13.35	6.6310	2.1	(1,1,0)
18.93	4.6888	6.9	(2,0,0)
21.19	4.1938	8.0	(2,1,0)
26.89	3.3155	1.5	(2,2,0)
28.79	3.1013	46.8	(0,0,1)
30.14	2.9655	21.2	(3,1,0)
34.48	2.6009	32.4	(3,2,0)
34.68	2.5867	3.1	(2,0,1)
36.02	2.4936	39.9	(2,1,1)
38.40	2.3444	8.8	(4,0,0)
39.63	2.2744	69.9	(4,1,0)
39.80	2.2649	22.8	(2,2,1)
40.83	2.2103	13.2	(3,3,0)
42.16	2.1433	100.0	(3,1,1)
43.14	2.0969	30.6	(4,2,0)
45.52	1.9929	41.1	(3,2,1)
48.69	1.8702	7.3	(4,0,1)
49.57	1.8391	1.7	(5,1,0)
49.71	1.8341	24.8	(4,1,1)
50.72	1.8000	5.6	(3,3,1)
52.69	1.7371	8.7	(4,2,1)
55.43	1.6578	2.0	(4,4,0)
57.29	1.6083	3.4	(5,3,0)
59.62	1.5507	18.5	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.81898

eV/atom

Energy/atom

-17.44334

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4433

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

0.3307

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

0.000

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

0.4519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3993

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.178

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295872

Reference Citation

The crystal structure and related material properties of Sc2Be2VRh5 were obtained from the Materials Project database (MP-ID: mp-3295872, 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_Sc2Be2VRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37763645
_cell_length_b   9.37763645
_cell_length_c   3.10132449
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Be2VRh5
_chemical_formula_sum   'Sc4 Be4 V2 Rh10'
_cell_volume   272.73067835
_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
  Sc  Sc0  1  0.82645917  0.32645917  0.00000000  1.0
  Sc  Sc1  1  0.32645917  0.17354083  0.00000000  1.0
  Sc  Sc2  1  0.67354083  0.82645917  0.00000000  1.0
  Sc  Sc3  1  0.17354083  0.67354083  0.00000000  1.0
  Be  Be4  1  0.62280798  0.12280798  0.00000000  1.0
  Be  Be5  1  0.12280798  0.37719202  0.00000000  1.0
  Be  Be6  1  0.87719202  0.62280798  0.00000000  1.0
  Be  Be7  1  0.37719202  0.87719202  0.00000000  1.0
  V  V8  1  0.00000000  0.00000000  0.00000000  1.0
  V  V9  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh10  1  0.06967573  0.20602062  0.50000000  1.0
  Rh  Rh11  1  0.20602062  0.93032427  0.50000000  1.0
  Rh  Rh12  1  0.79397938  0.06967573  0.50000000  1.0
  Rh  Rh13  1  0.93032427  0.79397938  0.50000000  1.0
  Rh  Rh14  1  0.43032427  0.70602062  0.50000000  1.0
  Rh  Rh15  1  0.56967573  0.29397938  0.50000000  1.0
  Rh  Rh16  1  0.70602062  0.56967573  0.50000000  1.0
  Rh  Rh17  1  0.29397938  0.43032427  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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