DyY7(OsC2)4

高熵材料 HEA

MP-ID: mp-3296106 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

DyY7(OsC2)4

MP-ID

mp-3296106

Elements

Sites

Density

8.4201

g/cm³

Volume

323.79

Å³

Cell a

5.1321

Cell b

6.4326

Cell c

9.8080

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
9.02	9.8080	3.9	(0,0,1)
13.77	6.4326	1.6	(0,1,0)
16.48	5.3788	1.2	(0,1,-1)
18.09	4.9040	10.2	(0,0,2)
19.52	4.5472	26.1	(1,0,1)
22.16	4.0118	1.1	(1,1,0)
22.80	3.9000	31.4	(0,1,2)
22.80	3.8998	18.4	(0,1,-2)
23.97	3.7132	4.5	(1,1,1)
23.97	3.7131	15.7	(1,1,-1)
27.74	3.2163	20.3	(0,2,0)
28.75	3.1052	2.7	(1,1,2)
28.75	3.1051	2.2	(1,1,-2)
30.68	2.9146	9.9	(0,1,3)
30.68	2.9145	9.2	(0,1,-3)
32.47	2.7574	90.5	(1,0,3)
32.86	2.7253	28.7	(1,2,0)
33.31	2.6895	12.2	(0,2,2)
33.32	2.6894	12.8	(0,2,-2)
34.15	2.6259	76.0	(1,2,1)
34.15	2.6258	77.2	(1,2,-1)
34.97	2.5661	100.0	(2,0,0)
35.42	2.5344	42.9	(1,1,3)
35.42	2.5343	56.7	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.50667

eV/atom

Energy/atom

-23.79146

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7915

eV/atom

Volume/atom

16.19

Å³

c/a Ratio

1.9111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

0.3757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.412%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6080

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-77.479

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296106

Reference Citation

The crystal structure and related material properties of DyY7(OsC2)4 were obtained from the Materials Project database (MP-ID: mp-3296106, 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_DyY7(OsC2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13213497
_cell_length_b   6.43256064
_cell_length_c   9.80803506
_cell_angle_alpha   89.99713393
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY7(OsC2)4
_chemical_formula_sum   'Dy1 Y7 Os4 C8'
_cell_volume   323.79039936
_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  0.25000000  0.02616961  0.28013608  1.0
  Y  Y1  1  0.25000000  0.68550934  0.55172648  1.0
  Y  Y2  1  0.75000000  0.31471839  0.44806191  1.0
  Y  Y3  1  0.75000000  0.81478320  0.05185974  1.0
  Y  Y4  1  0.25000000  0.18511897  0.94844262  1.0
  Y  Y5  1  0.25000000  0.52668794  0.21996911  1.0
  Y  Y6  1  0.75000000  0.47317150  0.78005452  1.0
  Y  Y7  1  0.75000000  0.97320962  0.71995209  1.0
  Os  Os8  1  0.25000000  0.72728092  0.86367774  1.0
  Os  Os9  1  0.75000000  0.27287304  0.13629724  1.0
  Os  Os10  1  0.75000000  0.77307386  0.36360706  1.0
  Os  Os11  1  0.25000000  0.22724479  0.63635354  1.0
  C  C12  1  0.25000000  0.46340066  0.75833367  1.0
  C  C13  1  0.75000000  0.53670490  0.24169261  1.0
  C  C14  1  0.75000000  0.03682053  0.25835434  1.0
  C  C15  1  0.25000000  0.96344946  0.74161673  1.0
  C  C16  1  0.25000000  0.82198064  0.05133127  1.0
  C  C17  1  0.75000000  0.17833754  0.94886861  1.0
  C  C18  1  0.75000000  0.67839309  0.55105921  1.0
  C  C19  1  0.25000000  0.32107299  0.44860543  1.0

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