Er3Tm7(PtPb3)2

High-Entropy Materials HEA

MP-ID: mp-3296512 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Er3Tm7(PtPb3)2

MP-ID

mp-3296512

Elements

Sites

Density

11.5959

g/cm³

Volume

475.09

Å³

Cell a

9.0481

Cell b

9.0481

Cell c

6.7009

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.29	7.8359	4.5	(1,0,-1,0)
19.62	4.5241	2.2	(2,-1,-1,0)
22.70	3.9180	5.2	(2,0,-2,0)
23.73	3.7495	3.0	(2,-1,-1,1)
26.61	3.3504	11.6	(0,0,0,2)
30.18	2.9617	5.5	(3,-1,-2,0)
33.07	2.7089	86.6	(3,-1,-2,1)
33.28	2.6925	100.0	(2,-1,-1,2)
34.33	2.6120	49.5	(3,0,-3,0)
35.25	2.5464	2.0	(2,0,-2,2)
39.85	2.2620	3.5	(4,-2,-2,0)
40.66	2.2190	5.2	(3,-1,-2,2)
40.66	2.2190	2.6	(1,2,-3,2)
42.16	2.1432	2.0	(4,-2,-2,1)
42.16	2.1432	3.9	(2,2,-4,1)
43.79	2.0673	18.2	(4,-1,-3,1)
46.35	1.9590	3.6	(4,0,-4,0)
48.56	1.8748	20.6	(4,-2,-2,2)
51.23	1.7833	25.7	(3,-1,-2,3)
52.72	1.7363	6.2	(5,-2,-3,1)
53.60	1.7099	10.5	(5,-1,-4,0)
54.24	1.6911	2.3	(4,0,-4,2)
54.24	1.6911	1.1	(0,4,-4,2)
54.80	1.6752	12.4	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.83345

eV/atom

Energy/atom

-44.62844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.6284

eV/atom

Volume/atom

26.39

Å³

c/a Ratio

0.7406

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9703

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.389

Element Family

Lanthanide

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

23.9335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5321

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296512

Reference Citation

The crystal structure and related material properties of Er3Tm7(PtPb3)2 were obtained from the Materials Project database (MP-ID: mp-3296512, 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_Er3Tm7(PtPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04811992
_cell_length_b   9.04811936
_cell_length_c   6.70086820
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Tm7(PtPb3)2
_chemical_formula_sum   'Er3 Tm7 Pt2 Pb6'
_cell_volume   475.09271083
_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
  Er  Er0  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er1  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er2  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm3  1  0.75586625  0.75581772  0.24988439  1.0
  Tm  Tm4  1  0.99995048  0.75581772  0.75011561  1.0
  Tm  Tm5  1  0.24418228  0.00004952  0.24988439  1.0
  Tm  Tm6  1  0.24418228  0.24413375  0.75011561  1.0
  Tm  Tm7  1  0.99995048  0.24413375  0.24988439  1.0
  Tm  Tm8  1  0.75586625  0.00004952  0.75011561  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  0.40079816  0.00026148  0.75038026  1.0
  Pb  Pb13  1  0.59946331  0.00026148  0.24961974  1.0
  Pb  Pb14  1  0.40079816  0.40053669  0.24961974  1.0
  Pb  Pb15  1  0.99973852  0.59920184  0.24961974  1.0
  Pb  Pb16  1  0.99973852  0.40053669  0.75038026  1.0
  Pb  Pb17  1  0.59946331  0.59920184  0.75038026  1.0

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