Y4Mg4PtRh3

高熵材料 HEA

MP-ID: mp-3295674 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4Mg4PtRh3

MP-ID

mp-3295674

Elements

Sites

Density

6.3925

g/cm³

Volume

248.50

Å³

Cell a

4.1513

Cell b

7.0305

Cell c

8.5145

α Angle

90.25

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
10.39	8.5144	12.0	(0,0,1)
12.59	7.0305	7.7	(0,1,0)
16.32	5.4328	3.0	(0,1,-1)
16.39	5.4097	18.4	(0,1,1)
20.87	4.2572	13.5	(0,0,2)
21.40	4.1513	2.7	(1,0,0)
23.85	3.7314	5.5	(1,0,1)
24.40	3.6486	44.8	(0,1,-2)
24.49	3.6346	42.2	(0,1,2)
24.91	3.5747	4.1	(1,1,0)
25.34	3.5152	10.1	(0,2,0)
27.03	3.2986	46.3	(1,1,-1)
27.08	3.2934	47.2	(1,1,1)
27.41	3.2542	1.7	(0,2,-1)
27.49	3.2442	7.2	(0,2,1)
30.07	2.9722	2.8	(1,0,2)
31.52	2.8381	1.1	(0,0,3)
32.68	2.7406	32.3	(1,1,-2)
32.75	2.7346	31.2	(1,1,2)
32.97	2.7164	5.4	(0,2,-2)
33.12	2.7049	6.1	(0,2,2)
33.40	2.6827	19.0	(1,2,0)
34.01	2.6358	24.2	(0,1,-3)
34.12	2.6278	12.3	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.75365

eV/atom

Energy/atom

-19.23932

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2393

eV/atom

Volume/atom

20.71

Å³

c/a Ratio

2.0510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.581%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4799

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.903

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295674

Reference Citation

The crystal structure and related material properties of Y4Mg4PtRh3 were obtained from the Materials Project database (MP-ID: mp-3295674, 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_Y4Mg4PtRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15134157
_cell_length_b   7.03053406
_cell_length_c   8.51445619
_cell_angle_alpha   90.24864423
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Mg4PtRh3
_chemical_formula_sum   'Y4 Mg4 Pt1 Rh3'
_cell_volume   248.50184103
_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
  Y  Y0  1  0.25000000  0.03404717  0.32687077  1.0
  Y  Y1  1  0.25000000  0.54097928  0.17739974  1.0
  Y  Y2  1  0.75000000  0.96402251  0.67615134  1.0
  Y  Y3  1  0.75000000  0.46461280  0.82136806  1.0
  Mg  Mg4  1  0.25000000  0.13655022  0.93914065  1.0
  Mg  Mg5  1  0.25000000  0.63622216  0.55787429  1.0
  Mg  Mg6  1  0.75000000  0.86294543  0.05763752  1.0
  Mg  Mg7  1  0.75000000  0.36354770  0.44235069  1.0
  Pt  Pt8  1  0.75000000  0.24699109  0.12783999  1.0
  Rh  Rh9  1  0.25000000  0.25107792  0.62817542  1.0
  Rh  Rh10  1  0.25000000  0.74809444  0.87367003  1.0
  Rh  Rh11  1  0.75000000  0.75091027  0.37152251  1.0

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