Er4ScIrPt2
高熵材料 HEAMP-ID: mp-3293313 · Space group: P4/ncc (#130)
Basic Information
Formula
Er4ScIrPt2
MP-ID
mp-3293313
Elements
4
Sites
32
Density
11.9806
g/cm³
Volume
718.72
ų
Cell a
10.7734
Å
Cell b
10.7734
Å
Cell c
6.1924
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.62 | 7.6179 | 42.0 | (1,1,0) |
| 23.39 | 3.8026 | 35.8 | (2,1,1) |
| 26.16 | 3.4068 | 13.6 | (3,1,0) |
| 28.84 | 3.0962 | 12.1 | (0,0,2) |
| 29.94 | 2.9849 | 80.0 | (3,1,1) |
| 30.03 | 2.9757 | 13.2 | (1,0,2) |
| 31.18 | 2.8683 | 3.7 | (1,1,2) |
| 33.26 | 2.6934 | 1.5 | (4,0,0) |
| 33.29 | 2.6911 | 91.0 | (3,2,1) |
| 33.38 | 2.6844 | 9.1 | (2,0,2) |
| 34.43 | 2.6047 | 89.1 | (2,1,2) |
| 35.35 | 2.5393 | 4.0 | (3,3,0) |
| 37.33 | 2.4090 | 74.1 | (4,2,0) |
| 37.35 | 2.4074 | 100.0 | (4,1,1) |
| 38.39 | 2.3450 | 40.9 | (3,0,2) |
| 39.32 | 2.2913 | 24.2 | (3,1,2) |
| 40.17 | 2.2451 | 28.0 | (4,2,1) |
| 42.02 | 2.1501 | 26.2 | (3,2,2) |
| 42.80 | 2.1128 | 19.0 | (5,1,0) |
| 44.52 | 2.0350 | 5.0 | (4,3,1) |
| 44.59 | 2.0321 | 19.2 | (4,0,2) |
| 45.35 | 1.9996 | 1.0 | (5,1,1) |
| 45.42 | 1.9969 | 2.3 | (4,1,2) |
| 46.24 | 1.9634 | 12.3 | (3,3,2) |
Energy Properties
Formation Energy/atom
-1.13179
eV/atom
Energy/atom
-38.93617
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.9362
eV/atom
Volume/atom
22.46
ų
c/a Ratio
0.5748
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0546
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
1.2483
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.768%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4810
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293313
Reference Citation
The crystal structure and related material properties of Er4ScIrPt2 were obtained from the Materials Project database (MP-ID: mp-3293313, 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_Er4ScIrPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77338549
_cell_length_b 10.77338549
_cell_length_c 6.19238243
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4ScIrPt2
_chemical_formula_sum 'Er16 Sc4 Ir4 Pt8'
_cell_volume 718.72403648
_cell_formula_units_Z 4
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 0.29119954 0.08626976 0.37479751 1.0
Er Er1 1 0.29119954 0.91373024 0.87479751 1.0
Er Er2 1 0.70880046 0.08626976 0.87479751 1.0
Er Er3 1 0.70880046 0.91373024 0.37479751 1.0
Er Er4 1 0.58626976 0.79119954 0.87479751 1.0
Er Er5 1 0.58626976 0.20880046 0.37479751 1.0
Er Er6 1 0.41373024 0.79119954 0.37479751 1.0
Er Er7 1 0.41373024 0.20880046 0.87479751 1.0
Er Er8 1 0.20880046 0.41373024 0.62520249 1.0
Er Er9 1 0.20880046 0.58626976 0.12520249 1.0
Er Er10 1 0.79119954 0.41373024 0.12520249 1.0
Er Er11 1 0.79119954 0.58626976 0.62520249 1.0
Er Er12 1 0.91373024 0.70880046 0.12520249 1.0
Er Er13 1 0.91373024 0.29119954 0.62520249 1.0
Er Er14 1 0.08626976 0.70880046 0.62520249 1.0
Er Er15 1 0.08626976 0.29119954 0.12520249 1.0
Sc Sc16 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc17 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc18 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.50000000 0.00000000 0.12011289 1.0
Ir Ir21 1 0.50000000 0.00000000 0.62011289 1.0
Ir Ir22 1 0.00000000 0.50000000 0.87988711 1.0
Ir Ir23 1 0.00000000 0.50000000 0.37988711 1.0
Pt Pt24 1 0.85085374 0.14914626 0.25000000 1.0
Pt Pt25 1 0.85085374 0.85085374 0.75000000 1.0
Pt Pt26 1 0.14914626 0.14914626 0.75000000 1.0
Pt Pt27 1 0.14914626 0.85085374 0.25000000 1.0
Pt Pt28 1 0.64914626 0.35085374 0.75000000 1.0
Pt Pt29 1 0.64914626 0.64914626 0.25000000 1.0
Pt Pt30 1 0.35085374 0.35085374 0.25000000 1.0
Pt Pt31 1 0.35085374 0.64914626 0.75000000 1.0
