Y6BeFe4Os7

高熵材料 HEA

MP-ID: mp-3294215 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Y6BeFe4Os7

MP-ID

mp-3294215

Elements

Sites

Density

11.1873

g/cm³

Volume

311.32

Å³

Cell a

5.2603

Cell b

5.2664

Cell c

12.9861

α Angle

90.21

β Angle

89.76

γ Angle

120.07

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
6.81	12.9860	2.6	(0,0,0,1)
13.64	6.4930	29.7	(0,0,0,2)
19.48	4.5576	14.4	(0,1,-1,0)
20.52	4.3287	25.0	(0,0,0,3)
20.62	4.3084	12.2	(1,-1,0,1)
20.64	4.3028	13.5	(0,1,-1,-1)
20.67	4.2962	100.0	(1,-1,0,-1)
20.69	4.2923	11.9	(1,0,-1,-1)
23.79	3.7395	19.6	(1,-1,0,2)
23.83	3.7335	12.4	(0,1,-1,-2)
23.90	3.7226	10.7	(1,0,-1,-2)
27.47	3.2465	10.4	(0,0,0,4)
28.37	3.1465	8.4	(1,-1,0,3)
28.41	3.1411	7.8	(1,0,-1,3)
28.49	3.1326	7.8	(1,0,-1,-3)
28.50	3.1323	4.8	(1,-1,0,-3)
33.87	2.6466	2.3	(1,0,-1,4)
33.87	2.6465	10.2	(0,1,-1,-4)
33.93	2.6420	5.1	(0,1,-1,4)
33.97	2.6390	43.2	(1,-1,0,-4)
34.05	2.6332	34.2	(1,-2,1,0)
34.09	2.6301	17.2	(2,-1,-1,0)
34.74	2.5825	4.6	(1,-2,1,1)
34.79	2.5789	3.5	(1,-2,1,-1)

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Energy Properties

Formation Energy/atom

-0.28348

eV/atom

Energy/atom

-31.10402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1040

eV/atom

Volume/atom

17.30

Å³

c/a Ratio

2.4687

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7522

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.031320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.389

Element Family

5d-TM

Solute Fraction

0.611

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2283

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2122

J/mol·K

Ω Parameter

0.7475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4190

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294215

Reference Citation

The crystal structure and related material properties of Y6BeFe4Os7 were obtained from the Materials Project database (MP-ID: mp-3294215, 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_Y6BeFe4Os7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26024797
_cell_length_b   5.26642981
_cell_length_c   12.98612216
_cell_angle_alpha   90.20874175
_cell_angle_beta   89.76083349
_cell_angle_gamma   120.07170938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6BeFe4Os7
_chemical_formula_sum   'Y6 Be1 Fe4 Os7'
_cell_volume   311.32491712
_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
  Y  Y0  1  0.33253429  0.66752597  0.91619629  1.0
  Y  Y1  1  0.99521993  0.99634678  0.25116722  1.0
  Y  Y2  1  0.66292303  0.33604823  0.58327929  1.0
  Y  Y3  1  0.33707697  0.66395177  0.66672071  1.0
  Y  Y4  1  0.00478007  0.00365322  0.99883278  1.0
  Y  Y5  1  0.66746571  0.33247403  0.33380371  1.0
  Be  Be6  1  0.00000000  0.00000000  0.62500000  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.12500000  1.0
  Fe  Fe8  1  0.17118676  0.83132469  0.45939613  1.0
  Fe  Fe9  1  0.82881324  0.16867531  0.79060387  1.0
  Fe  Fe10  1  0.50000000  0.00000000  0.12500000  1.0
  Os  Os11  1  0.16179524  0.32773025  0.46137714  1.0
  Os  Os12  1  0.83820476  0.67226975  0.78862286  1.0
  Os  Os13  1  0.33093463  0.66409748  0.29104881  1.0
  Os  Os14  1  0.66906537  0.33590252  0.95895119  1.0
  Os  Os15  1  0.00000000  0.50000000  0.12500000  1.0
  Os  Os16  1  0.67839778  0.84183219  0.46199612  1.0
  Os  Os17  1  0.32160222  0.15816781  0.78800388  1.0

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