Ho6ZrAl15Os7

高熵材料 HEA

MP-ID: mp-3295312 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ho6ZrAl15Os7

MP-ID

mp-3295312

Elements

Sites

Density

9.2828

g/cm³

Volume

503.94

Å³

Cell a

8.9348

Cell b

8.9348

Cell c

8.9299

α Angle

59.98

β Angle

59.98

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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
14.02	6.3161	1.1	(1,1,0)
19.87	4.4674	6.6	(2,1,1)
19.89	4.4649	15.1	(1,0,-1)
23.35	3.8097	3.9	(2,0,1)
23.35	3.8089	3.6	(1,-1,1)
23.36	3.8074	2.0	(1,0,2)
24.41	3.6473	9.0	(2,0,0)
24.42	3.6446	2.3	(0,0,2)
28.26	3.1581	100.0	(2,2,0)
30.85	2.8988	18.1	(2,-1,0)
30.86	2.8978	3.2	(0,2,-1)
30.86	2.8978	1.6	(2,0,-1)
30.87	2.8968	8.3	(1,0,-2)
34.78	2.5793	5.9	(3,0,1)
34.79	2.5788	14.4	(2,-1,-1)
34.79	2.5788	2.9	(3,1,0)
34.81	2.5774	6.1	(1,0,3)
36.97	2.4315	20.0	(3,0,0)
36.98	2.4311	6.1	(2,-1,2)
36.98	2.4311	1.2	(3,2,0)
36.99	2.4305	1.3	(0,2,3)
37.00	2.4297	5.7	(0,0,3)
40.38	2.2337	66.1	(4,2,2)
40.40	2.2325	68.5	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.68588

eV/atom

Energy/atom

-24.54505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5451

eV/atom

Volume/atom

17.38

Å³

c/a Ratio

0.9995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.517

Element Family

PostTransition-Noble

Solute Fraction

0.483

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1262

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3630

J/mol·K

Ω Parameter

2.0356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.760%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3372

smaller = more stable mixing

VEC

5.897

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8124

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295312

Reference Citation

The crystal structure and related material properties of Ho6ZrAl15Os7 were obtained from the Materials Project database (MP-ID: mp-3295312, 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_Ho6ZrAl15Os7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93477696
_cell_length_b   8.93477775
_cell_length_c   8.92986845
_cell_angle_alpha   59.98181399
_cell_angle_beta   59.98180778
_cell_angle_gamma   60.00000248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho6ZrAl15Os7
_chemical_formula_sum   'Ho6 Zr1 Al15 Os7'
_cell_volume   503.93913458
_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
  Ho  Ho0  1  0.70691496  0.70691496  0.28719213  1.0
  Ho  Ho1  1  0.29897796  0.70691496  0.28719213  1.0
  Ho  Ho2  1  0.70691496  0.29897796  0.28719213  1.0
  Ho  Ho3  1  0.28806325  0.28806325  0.71404967  1.0
  Ho  Ho4  1  0.70982282  0.28806325  0.71404967  1.0
  Ho  Ho5  1  0.28806325  0.70982282  0.71404967  1.0
  Zr  Zr6  1  0.88087894  0.88087894  0.35736219  1.0
  Al  Al7  1  0.87834487  0.36364299  0.87966527  1.0
  Al  Al8  1  0.36364299  0.87834487  0.87966527  1.0
  Al  Al9  1  0.87834487  0.87834487  0.87966527  1.0
  Al  Al10  1  0.12379017  0.12379017  0.62862948  1.0
  Al  Al11  1  0.12136363  0.63642727  0.12084847  1.0
  Al  Al12  1  0.63642727  0.12136363  0.12084847  1.0
  Al  Al13  1  0.12136363  0.12136363  0.12084847  1.0
  Al  Al14  1  0.66971997  0.66971997  0.99084009  1.0
  Al  Al15  1  0.66608242  0.99438380  0.67345336  1.0
  Al  Al16  1  0.99438380  0.66608242  0.67345336  1.0
  Al  Al17  1  0.66608242  0.66608242  0.67345336  1.0
  Al  Al18  1  0.33074677  0.33074677  0.00776069  1.0
  Al  Al19  1  0.33197926  0.00530117  0.33074031  1.0
  Al  Al20  1  0.00530117  0.33197926  0.33074031  1.0
  Al  Al21  1  0.33197926  0.33197926  0.33074031  1.0
  Os  Os22  1  0.00337270  0.00337270  0.98988089  1.0
  Os  Os23  1  0.00064619  0.00064619  0.50214695  1.0
  Os  Os24  1  0.49655868  0.00064619  0.50214695  1.0
  Os  Os25  1  0.00064619  0.49655868  0.50214695  1.0
  Os  Os26  1  0.49940111  0.49940111  0.00041140  1.0
  Os  Os27  1  0.00078838  0.49940111  0.00041140  1.0
  Os  Os28  1  0.49940111  0.00078838  0.00041140  1.0

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