DyBeOs2C

高熵材料 HEA

MP-ID: mp-3250320 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

DyBeOs2C

MP-ID

mp-3250320

Elements

Sites

Density

13.2299

g/cm³

Volume

141.58

Å³

Cell a

5.6051

Cell b

5.6051

Cell c

7.0345

α Angle

90.00

β Angle

90.00

γ Angle

140.16

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
16.82	5.2698	12.4	(1,-1,0)
21.06	4.2176	1.4	(1,-1,1)
25.32	3.5172	10.4	(0,0,2)
27.90	3.1981	56.9	(1,0,1)
30.56	2.9255	72.9	(1,-1,2)
34.69	2.5856	69.2	(2,-1,0)
34.69	2.5856	69.2	(1,-2,0)
35.74	2.5126	100.0	(1,0,2)
36.41	2.4675	43.3	(2,-2,1)
37.04	2.4269	5.5	(2,-1,1)
37.04	2.4269	5.5	(1,-2,1)
42.18	2.1423	46.7	(1,-1,3)
42.89	2.1088	7.6	(2,-2,2)
43.44	2.0833	17.1	(2,-1,2)
46.24	1.9633	39.8	(1,0,3)
47.62	1.9096	40.4	(1,1,0)
49.38	1.8455	7.6	(3,-2,0)
49.38	1.8455	7.6	(2,-3,0)
52.00	1.7586	4.5	(0,0,4)
52.06	1.7566	11.9	(3,-3,0)
52.22	1.7517	6.3	(2,-2,3)
52.70	1.7369	6.7	(2,-1,3)
52.70	1.7369	6.7	(1,-2,3)
53.79	1.7043	2.2	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.43996

eV/atom

Energy/atom

-30.88745

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8875

eV/atom

Volume/atom

14.16

Å³

c/a Ratio

1.2550

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

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

0.9668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4821

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.332

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250320

Reference Citation

The crystal structure and related material properties of DyBeOs2C were obtained from the Materials Project database (MP-ID: mp-3250320, 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_DyBeOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60510309
_cell_length_b   5.60510230
_cell_length_c   7.03447136
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.16292402
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyBeOs2C
_chemical_formula_sum   'Dy2 Be2 Os4 C2'
_cell_volume   141.57615201
_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  0.54421833  0.45578167  0.25000000  1.0
  Dy  Dy1  1  0.45578167  0.54421833  0.75000000  1.0
  Be  Be2  1  0.26926584  0.73073416  0.25000000  1.0
  Be  Be3  1  0.73073416  0.26926584  0.75000000  1.0
  Os  Os4  1  0.82387997  0.17612003  0.05883985  1.0
  Os  Os5  1  0.17612003  0.82387997  0.94116015  1.0
  Os  Os6  1  0.17612003  0.82387997  0.55883985  1.0
  Os  Os7  1  0.82387997  0.17612003  0.44116015  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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