Dy16Er4(Ir3Pt)3

高熵材料 HEA

MP-ID: mp-3295222 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy16Er4(Ir3Pt)3

MP-ID

mp-3295222

Elements

Sites

Density

12.3893

g/cm³

Volume

748.46

Å³

Cell a

10.8717

Cell b

10.8717

Cell c

6.3325

α Angle

90.01

β Angle

90.01

γ Angle

90.19

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
11.49	7.6999	3.1	(1,-1,0)
11.53	7.6750	2.6	(1,1,0)
16.31	5.4358	14.0	(2,0,0)
23.04	3.8597	19.2	(2,-1,-1)
23.05	3.8594	18.2	(2,-1,1)
23.08	3.8538	18.7	(2,1,-1)
23.09	3.8527	17.8	(2,1,1)
23.10	3.8499	7.6	(2,-2,0)
23.18	3.8375	7.7	(2,2,0)
28.18	3.1663	5.7	(0,0,2)
29.38	3.0401	10.3	(1,0,-2)
29.38	3.0398	11.2	(1,0,2)
29.54	3.0238	38.1	(3,-1,-1)
29.54	3.0235	35.1	(3,-1,1)
29.58	3.0195	40.1	(3,1,-1)
29.59	3.0188	34.4	(3,1,1)
32.73	2.7362	22.1	(2,0,-2)
32.74	2.7357	21.8	(2,0,2)
32.86	2.7258	33.5	(3,-2,-1)
32.86	2.7256	34.1	(3,-2,1)
32.94	2.7194	29.3	(3,2,-1)
32.95	2.7188	35.1	(3,2,1)
33.77	2.6544	38.9	(2,-1,-2)
33.77	2.6541	39.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.99623

eV/atom

Energy/atom

-40.78086

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7809

eV/atom

Volume/atom

23.39

Å³

c/a Ratio

0.5825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4640

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

7.5749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4827

smaller = more stable mixing

VEC

9.969

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295222

Reference Citation

The crystal structure and related material properties of Dy16Er4(Ir3Pt)3 were obtained from the Materials Project database (MP-ID: mp-3295222, 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_Dy16Er4(Ir3Pt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.87168056
_cell_length_b   10.87168056
_cell_length_c   6.33251579
_cell_angle_alpha   90.01238820
_cell_angle_beta   90.01238820
_cell_angle_gamma   90.18508369
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy16Er4(Ir3Pt)3
_chemical_formula_sum   'Dy16 Er4 Ir9 Pt3'
_cell_volume   748.45787378
_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
  Dy  Dy0  1  0.29333222  0.08605764  0.37756449  1.0
  Dy  Dy1  1  0.29260133  0.90848725  0.88211019  1.0
  Dy  Dy2  1  0.70481393  0.08959283  0.87992354  1.0
  Dy  Dy3  1  0.70340004  0.90927198  0.37883064  1.0
  Dy  Dy4  1  0.58453032  0.79002749  0.88473426  1.0
  Dy  Dy5  1  0.58509230  0.20893036  0.38434675  1.0
  Dy  Dy6  1  0.41039687  0.79027417  0.38424747  1.0
  Dy  Dy7  1  0.41358945  0.20916427  0.88343391  1.0
  Dy  Dy8  1  0.20997251  0.41546968  0.61526574  1.0
  Dy  Dy9  1  0.20972583  0.58960313  0.11575253  1.0
  Dy  Dy10  1  0.79106964  0.41490770  0.11565325  1.0
  Dy  Dy11  1  0.79083573  0.58641055  0.61656609  1.0
  Dy  Dy12  1  0.91394236  0.70666778  0.12243551  1.0
  Dy  Dy13  1  0.91040717  0.29518607  0.62007646  1.0
  Dy  Dy14  1  0.09151275  0.70739867  0.61788981  1.0
  Dy  Dy15  1  0.09072802  0.29659996  0.12116936  1.0
  Er  Er16  1  0.00040497  0.99777720  0.49916422  1.0
  Er  Er17  1  0.00222280  0.99959503  0.00083578  1.0
  Er  Er18  1  0.49989127  0.49924862  0.00059385  1.0
  Er  Er19  1  0.50075138  0.50010873  0.49940615  1.0
  Ir  Ir20  1  0.15061727  0.84938273  0.25000000  1.0
  Ir  Ir21  1  0.65330843  0.34669157  0.75000000  1.0
  Ir  Ir22  1  0.65402809  0.65268325  0.24942728  1.0
  Ir  Ir23  1  0.34731675  0.34597191  0.25057272  1.0
  Ir  Ir24  1  0.34806898  0.65193102  0.75000000  1.0
  Ir  Ir25  1  0.49978024  0.99962352  0.12671725  1.0
  Ir  Ir26  1  0.49979126  0.99965928  0.62847841  1.0
  Ir  Ir27  1  0.00034072  0.50020874  0.87152159  1.0
  Ir  Ir28  1  0.00037648  0.50021976  0.37328275  1.0
  Pt  Pt29  1  0.84877531  0.15122469  0.25000000  1.0
  Pt  Pt30  1  0.84706559  0.84868800  0.75099268  1.0
  Pt  Pt31  1  0.15131200  0.15293441  0.74900732  1.0

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