Li3Pr4MgPt4

高熵材料 HEA

MP-ID: mp-3293912 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li3Pr4MgPt4

MP-ID

mp-3293912

Elements

Sites

Density

8.8013

g/cm³

Volume

262.08

Å³

Cell a

4.1544

Cell b

7.2469

Cell c

8.7052

α Angle

89.96

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
15.91	5.5714	14.6	(0,1,1)
15.92	5.5677	12.3	(0,1,-1)
20.40	4.3526	18.9	(0,0,2)
23.84	3.7324	58.1	(0,1,2)
23.85	3.7302	48.6	(0,1,-2)
24.57	3.6235	10.1	(0,2,0)
26.64	3.3460	6.3	(0,2,1)
26.65	3.3444	7.7	(0,2,-1)
26.77	3.3304	67.6	(1,1,1)
26.77	3.3296	75.4	(1,1,-1)
32.13	2.7857	9.3	(0,2,2)
32.15	2.7839	7.7	(0,2,-2)
32.24	2.7764	21.8	(1,1,2)
32.25	2.7755	23.6	(1,1,-2)
32.80	2.7307	14.5	(1,2,0)
33.25	2.6944	17.7	(0,1,3)
33.27	2.6932	15.9	(0,1,-3)
34.42	2.6059	100.0	(1,2,1)
34.43	2.6051	99.8	(1,2,-1)
37.82	2.3789	52.3	(1,0,3)
38.68	2.3281	1.2	(0,3,1)
38.69	2.3273	1.5	(0,3,-1)
38.93	2.3137	2.2	(1,2,2)
38.94	2.3126	2.4	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.86961

eV/atom

Energy/atom

-28.77762

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7776

eV/atom

Volume/atom

21.84

Å³

c/a Ratio

2.0954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

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

Pr · 0.333

Element Family

Lanthanide

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

0.3588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5648

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293912

Reference Citation

The crystal structure and related material properties of Li3Pr4MgPt4 were obtained from the Materials Project database (MP-ID: mp-3293912, 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_Li3Pr4MgPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15434683
_cell_length_b   7.24691781
_cell_length_c   8.70514853
_cell_angle_alpha   89.96104618
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Pr4MgPt4
_chemical_formula_sum   'Li3 Pr4 Mg1 Pt4'
_cell_volume   262.07896913
_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
  Li  Li0  1  0.25000000  0.12812883  0.94516937  1.0
  Li  Li1  1  0.75000000  0.87645469  0.05268843  1.0
  Li  Li2  1  0.25000000  0.62930047  0.55776453  1.0
  Pr  Pr3  1  0.25000000  0.03880969  0.31227692  1.0
  Pr  Pr4  1  0.75000000  0.95363760  0.68510083  1.0
  Pr  Pr5  1  0.25000000  0.54774336  0.17948949  1.0
  Pr  Pr6  1  0.75000000  0.45479050  0.81864518  1.0
  Mg  Mg7  1  0.75000000  0.37208954  0.44414789  1.0
  Pt  Pt8  1  0.75000000  0.25359135  0.12574318  1.0
  Pt  Pt9  1  0.25000000  0.75030672  0.88010852  1.0
  Pt  Pt10  1  0.75000000  0.74639197  0.38067296  1.0
  Pt  Pt11  1  0.25000000  0.24875328  0.61818969  1.0

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