La3MgPtAu4

高熵材料 HEA

MP-ID: mp-3294671 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

La3MgPtAu4

MP-ID

mp-3294671

Elements

Sites

Density

11.1126

g/cm³

Volume

425.56

Å³

Cell a

8.1025

Cell b

8.1025

Cell c

8.1025

α Angle

66.08

β Angle

66.08

γ Angle

66.08

Space Group

Point Group

Crystal System

Trigonal

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
22.12	4.0181	10.1	(2,1,1)
23.73	3.7495	13.8	(1,1,-1)
24.62	3.6161	22.3	(2,1,0)
25.12	3.5457	6.4	(2,0,0)
26.31	3.3870	3.0	(2,2,1)
28.35	3.1477	16.3	(2,2,2)
30.06	2.9724	13.2	(2,2,0)
30.06	2.9724	6.6	(2,0,2)
31.29	2.8586	5.9	(0,2,-1)
31.29	2.8586	16.7	(2,0,-1)
32.38	2.7652	22.1	(2,1,-1)
32.38	2.7652	11.1	(2,-1,1)
33.33	2.6879	5.0	(3,1,1)
35.00	2.5635	37.2	(3,2,1)
35.00	2.5635	74.5	(3,1,2)
35.19	2.5505	100.0	(2,-1,-1)
35.27	2.5444	1.5	(3,2,2)
36.43	2.4661	43.0	(3,1,0)
39.23	2.2962	9.2	(3,2,0)
39.23	2.2962	18.4	(3,0,2)
39.97	2.2558	2.5	(3,3,2)
40.86	2.2088	1.9	(2,0,-2)
40.93	2.2049	4.8	(3,3,1)
40.93	2.2049	9.5	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.95790

eV/atom

Energy/atom

-39.53915

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.5392

eV/atom

Volume/atom

23.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0191

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.2151

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6709

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.051

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294671

Reference Citation

The crystal structure and related material properties of La3MgPtAu4 were obtained from the Materials Project database (MP-ID: mp-3294671, 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_La3MgPtAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10249029
_cell_length_b   8.10249072
_cell_length_c   8.10248969
_cell_angle_alpha   66.07718605
_cell_angle_beta   66.07718680
_cell_angle_gamma   66.07717425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3MgPtAu4
_chemical_formula_sum   'La6 Mg2 Pt2 Au8'
_cell_volume   425.56299873
_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
  La  La0  1  0.88886908  0.17139201  0.64616189  1.0
  La  La1  1  0.64616189  0.88886908  0.17139201  1.0
  La  La2  1  0.17139201  0.64616189  0.88886908  1.0
  La  La3  1  0.10496593  0.81513184  0.36924633  1.0
  La  La4  1  0.36924633  0.10496593  0.81513184  1.0
  La  La5  1  0.81513184  0.36924633  0.10496593  1.0
  Mg  Mg6  1  0.65333993  0.65333993  0.65333993  1.0
  Mg  Mg7  1  0.34902239  0.34902239  0.34902239  1.0
  Pt  Pt8  1  0.00340000  0.00340000  0.00340000  1.0
  Pt  Pt9  1  0.79734613  0.79734613  0.79734613  1.0
  Au  Au10  1  0.50091903  0.50091903  0.50091903  1.0
  Au  Au11  1  0.20426004  0.20426004  0.20426004  1.0
  Au  Au12  1  0.94307142  0.53326185  0.33429105  1.0
  Au  Au13  1  0.33429105  0.94307142  0.53326185  1.0
  Au  Au14  1  0.53326185  0.33429105  0.94307142  1.0
  Au  Au15  1  0.05567945  0.45587035  0.67377128  1.0
  Au  Au16  1  0.67377128  0.05567945  0.45587035  1.0
  Au  Au17  1  0.45587035  0.67377128  0.05567945  1.0

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