Zr3Sc3(Be2Rh5)2

高熵材料 HEA

MP-ID: mp-3294078 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr3Sc3(Be2Rh5)2

MP-ID

mp-3294078

Elements

Sites

Density

8.4448

g/cm³

Volume

289.77

Å³

Cell a

9.4400

Cell b

9.4400

Cell c

3.2517

α Angle

90.00

β Angle

90.00

γ Angle

90.14

Space Group

Amm2

Point Group

mm2

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
9.37	9.4400	9.9	(1,0,0)
13.28	6.6669	8.1	(1,1,0)
18.80	4.7200	1.5	(2,0,0)
21.02	4.2258	1.5	(2,-1,0)
21.06	4.2176	1.6	(2,1,0)
26.68	3.3416	1.1	(2,-2,0)
27.43	3.2517	61.6	(0,0,1)
29.91	2.9874	8.8	(3,-1,0)
29.95	2.9830	7.3	(3,1,0)
30.57	2.9240	2.0	(1,-1,1)
33.46	2.6777	13.8	(2,0,1)
34.21	2.6212	23.5	(3,-2,0)
34.29	2.6152	29.2	(3,2,0)
34.81	2.5771	78.7	(2,-1,1)
34.84	2.5752	71.0	(2,1,1)
38.13	2.3600	16.3	(4,0,0)
38.64	2.3304	23.0	(2,-2,1)
38.68	2.3277	31.8	(2,2,1)
39.33	2.2909	80.9	(4,-1,0)
39.38	2.2882	81.8	(4,1,0)
40.49	2.2278	17.0	(3,-3,0)
40.60	2.2223	17.4	(3,3,0)
41.03	2.1999	94.3	(3,-1,1)
41.06	2.1982	100.0	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.91847

eV/atom

Energy/atom

-18.97641

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9764

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

0.3445

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

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

1.2376

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2894

J/mol·K

Ω Parameter

0.4147

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4297

smaller = more stable mixing

VEC

5.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.166

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8927

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294078

Reference Citation

The crystal structure and related material properties of Zr3Sc3(Be2Rh5)2 were obtained from the Materials Project database (MP-ID: mp-3294078, 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_Zr3Sc3(Be2Rh5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44000912
_cell_length_b   9.44000912
_cell_length_c   3.25167092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.14073714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc3(Be2Rh5)2
_chemical_formula_sum   'Zr3 Sc3 Be4 Rh10'
_cell_volume   289.76778742
_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
  Zr  Zr0  1  0.82631293  0.32631293  0.00000000  1.0
  Zr  Zr1  1  0.32404680  0.17464719  0.00000000  1.0
  Zr  Zr2  1  0.67464719  0.82404680  0.00000000  1.0
  Sc  Sc3  1  0.17494495  0.67494495  0.00000000  1.0
  Sc  Sc4  1  0.00030120  0.99836914  0.00000000  1.0
  Sc  Sc5  1  0.49836914  0.50030120  0.00000000  1.0
  Be  Be6  1  0.62151607  0.12151607  0.00000000  1.0
  Be  Be7  1  0.12021417  0.38012120  0.00000000  1.0
  Be  Be8  1  0.88012120  0.62021417  0.00000000  1.0
  Be  Be9  1  0.37788762  0.87788762  0.00000000  1.0
  Rh  Rh10  1  0.07129268  0.21517750  0.50000000  1.0
  Rh  Rh11  1  0.21690141  0.93104031  0.50000000  1.0
  Rh  Rh12  1  0.78464959  0.07328219  0.50000000  1.0
  Rh  Rh13  1  0.92398847  0.78502796  0.50000000  1.0
  Rh  Rh14  1  0.43104031  0.71690141  0.50000000  1.0
  Rh  Rh15  1  0.57328219  0.28464959  0.50000000  1.0
  Rh  Rh16  1  0.71517750  0.57129268  0.50000000  1.0
  Rh  Rh17  1  0.28502796  0.42398847  0.50000000  1.0
  Rh  Rh18  1  0.50071257  0.00071257  0.50000000  1.0
  Rh  Rh19  1  0.99956706  0.49956706  0.50000000  1.0

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