ErTm4PtPb3

高熵材料 HEA

MP-ID: mp-3295951 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

ErTm4PtPb3

MP-ID

mp-3295951

Elements

Sites

Density

11.6180

g/cm³

Volume

474.43

Å³

Cell a

9.0432

Cell b

9.0432

Cell c

6.6988

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.30	7.8317	4.3	(1,0,-1,0)
19.63	4.5216	2.3	(2,-1,-1,0)
22.71	3.9158	5.2	(2,0,-2,0)
23.74	3.7478	2.0	(2,-1,-1,1)
26.61	3.3494	11.5	(0,0,0,2)
30.19	2.9601	5.5	(3,-1,-2,0)
33.09	2.7075	43.1	(3,-1,-2,1)
33.09	2.7075	43.1	(2,-3,1,1)
33.29	2.6914	100.0	(2,-1,-1,2)
34.35	2.6106	49.5	(3,0,-3,0)
35.26	2.5453	2.0	(2,0,-2,2)
39.87	2.2608	3.5	(4,-2,-2,0)
40.68	2.2180	7.8	(3,-1,-2,2)
42.19	2.1421	1.9	(4,-2,-2,1)
42.19	2.1421	3.9	(2,2,-4,1)
43.81	2.0662	9.1	(4,-1,-3,1)
43.81	2.0662	9.1	(3,-4,1,1)
46.38	1.9579	1.2	(4,0,-4,0)
46.38	1.9579	2.4	(4,-4,0,0)
48.59	1.8739	20.6	(4,-2,-2,2)
50.05	1.8224	1.2	(4,-3,-1,2)
51.25	1.7826	8.5	(3,-1,-2,3)
51.25	1.7826	17.0	(2,1,-3,3)
52.75	1.7354	5.1	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.83232

eV/atom

Energy/atom

-44.69373

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.6937

eV/atom

Volume/atom

26.36

Å³

c/a Ratio

0.7408

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9731

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.444

Element Family

Lanthanide

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

22.7968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5316

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295951

Reference Citation

The crystal structure and related material properties of ErTm4PtPb3 were obtained from the Materials Project database (MP-ID: mp-3295951, 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_ErTm4PtPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04324009
_cell_length_b   9.04323864
_cell_length_c   6.69875205
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm4PtPb3
_chemical_formula_sum   'Er2 Tm8 Pt2 Pb6'
_cell_volume   474.43047680
_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
  Er  Er0  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er1  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm2  1  0.75571284  0.75571284  0.24976605  1.0
  Tm  Tm3  1  0.00000000  0.75571284  0.75023395  1.0
  Tm  Tm4  1  0.24428716  0.00000000  0.24976605  1.0
  Tm  Tm5  1  0.24428716  0.24428716  0.75023395  1.0
  Tm  Tm6  1  1.00000000  0.24428716  0.24976605  1.0
  Tm  Tm7  1  0.75571284  1.00000000  0.75023395  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt10  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40066291  0.00000000  0.75082314  1.0
  Pb  Pb13  1  0.59933709  1.00000000  0.24917686  1.0
  Pb  Pb14  1  0.40066291  0.40066291  0.24917686  1.0
  Pb  Pb15  1  0.00000000  0.59933709  0.24917686  1.0
  Pb  Pb16  1  1.00000000  0.40066291  0.75082314  1.0
  Pb  Pb17  1  0.59933709  0.59933709  0.75082314  1.0

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