DyFeOs2C

High-Entropy Materials HEA

MP-ID: mp-3251945 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

DyFeOs2C

MP-ID

mp-3251945

Elements

Sites

Density

13.3236

g/cm³

Volume

152.25

Å³

Cell a

5.7706

Cell b

5.7706

Cell c

7.2498

α Angle

90.00

β Angle

90.00

γ Angle

140.90

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
16.30	5.4380	13.7	(1,-1,0)
20.42	4.3502	5.1	(1,-1,1)
24.46	3.6393	1.0	(1,0,0)
24.56	3.6249	2.3	(0,0,2)
27.42	3.2525	15.4	(1,0,1)
29.62	3.0162	31.4	(1,-1,2)
33.92	2.6432	100.0	(2,-1,0)
34.94	2.5683	82.9	(1,0,2)
35.25	2.5458	33.9	(2,-2,1)
36.17	2.4833	9.7	(1,-2,1)
36.17	2.4833	9.7	(2,-1,1)
40.86	2.2084	34.1	(1,-1,3)
41.52	2.1751	17.9	(2,-2,2)
42.32	2.1357	7.2	(1,-2,2)
42.32	2.1357	7.2	(2,-1,2)
45.03	2.0132	42.1	(1,0,3)
47.06	1.9310	34.4	(1,1,0)
48.00	1.8952	2.9	(3,-2,0)
50.13	1.8197	1.6	(2,0,0)
50.34	1.8127	10.1	(3,-3,0)
50.35	1.8125	5.2	(0,0,4)
50.53	1.8063	3.0	(2,-2,3)
51.22	1.7835	8.9	(2,-1,3)
52.00	1.7585	1.7	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.26606

eV/atom

Energy/atom

-32.72864

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7286

eV/atom

Volume/atom

15.23

Å³

c/a Ratio

1.2563

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1669

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.5120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.153%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4516

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251945

Reference Citation

The crystal structure and related material properties of DyFeOs2C were obtained from the Materials Project database (MP-ID: mp-3251945, 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_DyFeOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77063323
_cell_length_b   5.77063340
_cell_length_c   7.24979972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.90117224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyFeOs2C
_chemical_formula_sum   'Dy2 Fe2 Os4 C2'
_cell_volume   152.25382258
_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
  Dy  Dy0  1  0.53865706  0.46134294  0.25000000  1.0
  Dy  Dy1  1  0.46134294  0.53865706  0.75000000  1.0
  Fe  Fe2  1  0.26998508  0.73001492  0.25000000  1.0
  Fe  Fe3  1  0.73001492  0.26998508  0.75000000  1.0
  Os  Os4  1  0.83119520  0.16880480  0.05914821  1.0
  Os  Os5  1  0.16880480  0.83119520  0.94085179  1.0
  Os  Os6  1  0.16880480  0.83119520  0.55914821  1.0
  Os  Os7  1  0.83119520  0.16880480  0.44085179  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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