Yb2Zr2AlOs7

高熵材料 HEA

MP-ID: mp-3295684 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Yb2Zr2AlOs7

MP-ID

mp-3295684

Elements

Sites

Density

15.4177

g/cm³

Volume

203.25

Å³

Cell a

5.2542

Cell b

5.2542

Cell c

8.5013

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.41	8.5013	20.6	(0,0,0,1)
19.51	4.5503	1.5	(1,0,-1,0)
20.90	4.2506	20.2	(0,0,0,2)
22.16	4.0118	4.0	(1,0,-1,1)
22.16	4.0118	8.0	(1,-1,0,1)
28.74	3.1062	4.1	(1,0,-1,2)
31.57	2.8338	5.8	(0,0,0,3)
34.13	2.6271	2.9	(1,1,-2,0)
34.13	2.6271	5.8	(2,-1,-1,0)
35.77	2.5100	12.3	(2,-1,-1,1)
37.39	2.4054	58.1	(1,0,-1,3)
39.61	2.2751	5.1	(2,0,-2,0)
39.61	2.2751	10.3	(2,-2,0,0)
40.36	2.2347	70.4	(2,-1,-1,2)
41.07	2.1978	100.0	(2,0,-2,1)
42.54	2.1253	18.9	(0,0,0,4)
45.20	2.0059	13.4	(2,0,-2,2)
45.20	2.0059	6.7	(2,-2,0,2)
47.18	1.9266	1.1	(1,1,-2,3)
47.18	1.9266	2.2	(2,-1,-1,3)
47.20	1.9256	4.8	(1,0,-1,4)
47.20	1.9256	2.4	(1,-1,0,4)
51.51	1.7741	11.5	(2,0,-2,3)
57.84	1.5943	1.1	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.54135

eV/atom

Energy/atom

-41.89027

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-41.8903

eV/atom

Volume/atom

16.94

Å³

c/a Ratio

1.6180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

1.0729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4629

smaller = more stable mixing

VEC

7.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.054

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295684

Reference Citation

The crystal structure and related material properties of Yb2Zr2AlOs7 were obtained from the Materials Project database (MP-ID: mp-3295684, 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_Yb2Zr2AlOs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25420752
_cell_length_b   5.25420718
_cell_length_c   8.50125605
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Zr2AlOs7
_chemical_formula_sum   'Yb2 Zr2 Al1 Os7'
_cell_volume   203.24889283
_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
  Yb  Yb0  1  0.66666700  0.33333300  0.94332426  1.0
  Yb  Yb1  1  0.33333300  0.66666700  0.05667574  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.42096423  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.57903577  1.0
  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os5  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os6  1  0.82842788  0.17157212  0.25800979  1.0
  Os  Os7  1  0.82842788  0.65685575  0.25800979  1.0
  Os  Os8  1  0.34314425  0.17157212  0.25800979  1.0
  Os  Os9  1  0.17157212  0.82842788  0.74199021  1.0
  Os  Os10  1  0.17157212  0.34314425  0.74199021  1.0
  Os  Os11  1  0.65685575  0.82842788  0.74199021  1.0

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