Ho6Ta4Al12Os7

高熵材料 HEA

MP-ID: mp-3293769 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ho6Ta4Al12Os7

MP-ID

mp-3293769

Elements

Sites

Density

10.9224

g/cm³

Volume

512.15

Å³

Cell a

8.9806

Cell b

8.9806

Cell c

8.9806

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
12.07	7.3326	7.4	(0,1,0)
12.07	7.3326	7.4	(1,1,1)
13.95	6.3502	1.0	(1,1,0)
19.77	4.4903	9.7	(1,0,-1)
23.23	3.8293	5.8	(2,1,0)
24.28	3.6663	4.3	(0,0,2)
24.28	3.6663	12.9	(2,0,0)
28.10	3.1751	23.2	(2,2,0)
30.68	2.9137	29.1	(2,0,-1)
34.60	2.5925	15.2	(3,1,0)
36.77	2.4442	25.8	(3,0,0)
40.16	2.2452	100.0	(2,0,-2)
42.09	2.1468	6.7	(2,1,-2)
42.09	2.1468	2.2	(2,-2,-1)
42.72	2.1168	2.1	(3,0,-1)
47.49	1.9147	16.4	(4,2,0)
49.74	1.8332	4.0	(4,0,0)
51.38	1.7784	5.2	(3,0,-2)
54.03	1.6972	1.3	(3,-1,-2)
55.58	1.6535	7.3	(1,0,-4)
55.58	1.6535	2.3	(4,0,-1)
58.10	1.5876	13.2	(4,4,0)
59.58	1.5516	9.5	(5,2,0)
62.00	1.4968	7.6	(3,0,-3)

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Energy Properties

Formation Energy/atom

-0.70383

eV/atom

Energy/atom

-29.78442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7844

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Al · 0.414

Element Family

PostTransition-Noble

Solute Fraction

0.586

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3074

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8700

J/mol·K

Ω Parameter

1.8395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.608%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3365

smaller = more stable mixing

VEC

6.138

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9431

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293769

Reference Citation

The crystal structure and related material properties of Ho6Ta4Al12Os7 were obtained from the Materials Project database (MP-ID: mp-3293769, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ho6Ta4Al12Os7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98059026
_cell_length_b   8.98059054
_cell_length_c   8.98059085
_cell_angle_alpha   60.00000250
_cell_angle_beta   60.00000144
_cell_angle_gamma   59.99999993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho6Ta4Al12Os7
_chemical_formula_sum   'Ho6 Ta4 Al12 Os7'
_cell_volume   512.15297890
_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  0.70664952  0.70664952  0.29335048  1.0
  Ho  Ho1  1  0.29335048  0.70664952  0.29335048  1.0
  Ho  Ho2  1  0.70664952  0.29335048  0.29335048  1.0
  Ho  Ho3  1  0.29335048  0.29335048  0.70664952  1.0
  Ho  Ho4  1  0.70664952  0.29335048  0.70664952  1.0
  Ho  Ho5  1  0.29335048  0.70664952  0.70664952  1.0
  Ta  Ta6  1  0.87943668  0.87943668  0.36168795  1.0
  Ta  Ta7  1  0.87943668  0.36168795  0.87943668  1.0
  Ta  Ta8  1  0.36168795  0.87943668  0.87943668  1.0
  Ta  Ta9  1  0.87943668  0.87943668  0.87943668  1.0
  Al  Al10  1  0.12088565  0.12088565  0.63734205  1.0
  Al  Al11  1  0.12088565  0.63734205  0.12088565  1.0
  Al  Al12  1  0.63734205  0.12088565  0.12088565  1.0
  Al  Al13  1  0.12088565  0.12088565  0.12088565  1.0
  Al  Al14  1  0.66702751  0.66702751  0.99892047  1.0
  Al  Al15  1  0.66702751  0.99892047  0.66702751  1.0
  Al  Al16  1  0.99892047  0.66702751  0.66702751  1.0
  Al  Al17  1  0.66702751  0.66702751  0.66702751  1.0
  Al  Al18  1  0.33022802  0.33022802  0.00931595  1.0
  Al  Al19  1  0.33022802  0.00931595  0.33022802  1.0
  Al  Al20  1  0.00931595  0.33022802  0.33022802  1.0
  Al  Al21  1  0.33022802  0.33022802  0.33022802  1.0
  Os  Os22  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os23  1  0.99526842  0.99526842  0.50473158  1.0
  Os  Os24  1  0.50473158  0.99526842  0.50473158  1.0
  Os  Os25  1  0.99526842  0.50473158  0.50473158  1.0
  Os  Os26  1  0.50473158  0.50473158  0.99526842  1.0
  Os  Os27  1  0.99526842  0.50473158  0.99526842  1.0
  Os  Os28  1  0.50473158  0.99526842  0.99526842  1.0

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