U4Al2(IrPt)3

高熵材料 HEA

MP-ID: mp-3295683 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

U4Al2(IrPt)3

MP-ID

mp-3295683

Elements

Sites

Density

16.7547

g/cm³

Volume

214.87

Å³

Cell a

5.5683

Cell b

5.6031

Cell c

7.8973

α Angle

90.00

β Angle

90.00

γ Angle

119.30

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
18.16	4.8861	10.1	(0,1,0)
18.27	4.8558	8.6	(1,0,0)
18.41	4.8202	6.8	(1,-1,0)
22.52	3.9487	31.5	(0,0,2)
29.08	3.0712	18.2	(0,1,2)
29.15	3.0636	15.2	(1,0,2)
29.24	3.0546	11.2	(1,-1,2)
31.71	2.8221	14.8	(1,1,0)
31.95	2.8012	14.1	(1,-2,0)
32.15	2.7841	13.8	(2,-1,0)
36.79	2.4430	19.4	(0,2,0)
37.03	2.4279	25.6	(2,0,0)
37.31	2.4101	35.7	(2,-2,0)
38.58	2.3339	100.0	(0,2,1)
38.80	2.3207	91.7	(2,0,1)
38.86	2.3175	59.8	(0,1,3)
38.92	2.3142	62.0	(1,0,3)
38.98	2.3104	65.3	(1,-1,3)
39.08	2.3052	79.2	(2,-2,1)
39.24	2.2960	44.3	(1,1,2)
39.44	2.2847	43.9	(1,-2,2)
39.61	2.2754	44.0	(2,-1,2)
43.56	2.0776	4.0	(0,2,2)
43.77	2.0682	4.6	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.93296

eV/atom

Energy/atom

-54.66409

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.6641

eV/atom

Volume/atom

17.91

Å³

c/a Ratio

1.4183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1646

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

1.2559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.379%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4001

smaller = more stable mixing

VEC

7.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.353

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295683

Reference Citation

The crystal structure and related material properties of U4Al2(IrPt)3 were obtained from the Materials Project database (MP-ID: mp-3295683, 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_U4Al2(IrPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56834131
_cell_length_b   5.60309408
_cell_length_c   7.89734361
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.30439389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U4Al2(IrPt)3
_chemical_formula_sum   'U4 Al2 Ir3 Pt3'
_cell_volume   214.86569832
_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
  U  U0  1  0.33738422  0.65965987  0.42837427  1.0
  U  U1  1  0.66867771  0.34192117  0.92049688  1.0
  U  U2  1  0.66867771  0.34192117  0.57950312  1.0
  U  U3  1  0.33738422  0.65965987  0.07162573  1.0
  Al  Al4  1  0.99600905  0.99792871  0.49990612  1.0
  Al  Al5  1  0.99600905  0.99792871  0.00009388  1.0
  Ir  Ir6  1  0.65788618  0.83629225  0.75000000  1.0
  Ir  Ir7  1  0.16740128  0.34411204  0.75000000  1.0
  Ir  Ir8  1  0.83151582  0.65455086  0.25000000  1.0
  Pt  Pt9  1  0.17005993  0.83710420  0.75000000  1.0
  Pt  Pt10  1  0.33859636  0.16272070  0.25000000  1.0
  Pt  Pt11  1  0.83039947  0.16619946  0.25000000  1.0

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