Er3Si2IrPt

高熵材料 HEA

MP-ID: mp-3251036 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Er3Si2IrPt

MP-ID

mp-3251036

Elements

Sites

Density

11.4563

g/cm³

Volume

274.02

Å³

Cell a

5.5124

Cell b

5.5124

Cell c

13.2994

α Angle

90.00

β Angle

90.00

γ Angle

137.31

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.31	6.6497	1.7	(0,0,2)
17.27	5.1342	1.9	(1,-1,0)
18.52	4.7897	1.2	(1,-1,1)
21.87	4.0639	6.4	(1,-1,2)
23.81	3.7378	13.3	(1,0,0)
26.57	3.3554	9.4	(1,-1,3)
26.81	3.3249	8.8	(0,0,4)
27.37	3.2583	1.0	(1,0,2)
31.30	2.8576	100.0	(1,0,3)
32.07	2.7908	38.5	(1,-1,4)
34.44	2.6042	39.3	(2,-1,0)
34.44	2.6042	39.3	(1,-2,0)
34.95	2.5671	33.0	(2,-2,0)
35.11	2.5557	2.2	(2,-1,1)
35.11	2.5557	2.2	(1,-2,1)
36.16	2.4842	44.0	(1,0,4)
37.07	2.4249	2.0	(2,-1,2)
38.10	2.3618	1.7	(1,-1,5)
40.16	2.2454	34.1	(2,-1,3)
40.61	2.2215	28.2	(2,-2,3)
40.71	2.2166	12.4	(0,0,6)
41.68	2.1672	10.0	(1,0,5)
44.18	2.0502	23.0	(2,-1,4)
44.52	2.0350	12.0	(1,-1,6)

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Energy Properties

Formation Energy/atom

-1.19005

eV/atom

Energy/atom

-33.07161

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0716

eV/atom

Volume/atom

19.57

Å³

c/a Ratio

2.4127

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

3.2974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.844%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4309

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251036

Reference Citation

The crystal structure and related material properties of Er3Si2IrPt were obtained from the Materials Project database (MP-ID: mp-3251036, 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_Er3Si2IrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51234549
_cell_length_b   5.51234518
_cell_length_c   13.29941110
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.30687292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Si2IrPt
_chemical_formula_sum   'Er6 Si4 Ir2 Pt2'
_cell_volume   274.01904021
_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  0.78160744  0.21839256  0.60193059  1.0
  Er  Er1  1  0.51099885  0.48900115  0.25000000  1.0
  Er  Er2  1  0.21839256  0.78160744  0.39806941  1.0
  Er  Er3  1  0.78160744  0.21839256  0.89806941  1.0
  Er  Er4  1  0.48900115  0.51099885  0.75000000  1.0
  Er  Er5  1  0.21839256  0.78160744  0.10193059  1.0
  Si  Si6  1  0.06631172  0.93368828  0.58895717  1.0
  Si  Si7  1  0.06631172  0.93368828  0.91104283  1.0
  Si  Si8  1  0.93368828  0.06631172  0.41104283  1.0
  Si  Si9  1  0.93368828  0.06631172  0.08895717  1.0
  Ir  Ir10  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir11  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt12  1  0.80060992  0.19939008  0.25000000  1.0
  Pt  Pt13  1  0.19939008  0.80060992  0.75000000  1.0

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