Zr10BeSn6Sb

高熵材料 HEA

MP-ID: mp-3296104 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10BeSn6Sb

MP-ID

mp-3296104

Elements

Sites

Density

7.5016

g/cm³

Volume

388.54

Å³

Cell a

8.7177

Cell b

8.7177

Cell c

5.9034

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.72	7.5498	1.1	(1,0,-1,0)
19.08	4.6505	3.7	(1,0,-1,1)
23.57	3.7749	1.3	(2,0,-2,0)
25.40	3.5066	8.5	(2,-1,-1,1)
28.06	3.1803	4.3	(2,0,-2,1)
30.28	2.9517	14.8	(0,0,0,2)
31.35	2.8536	7.5	(3,-1,-2,0)
34.92	2.5692	28.2	(3,-1,-2,1)
34.92	2.5692	56.4	(3,-2,-1,1)
35.68	2.5166	79.4	(3,0,-3,0)
36.77	2.4441	100.0	(2,-1,-1,2)
38.73	2.3252	4.1	(2,0,-2,2)
44.14	2.0516	1.7	(3,-1,-2,2)
44.30	2.0446	4.2	(4,-2,-2,1)
45.99	1.9735	18.5	(4,-1,-3,1)
45.99	1.9735	9.3	(3,-4,1,1)
47.48	1.9150	3.1	(3,0,-3,2)
47.76	1.9042	1.6	(1,0,-1,3)
48.21	1.8875	1.4	(4,0,-4,0)
50.91	1.7935	1.4	(2,-1,-1,3)
52.17	1.7533	21.8	(4,-2,-2,2)
55.27	1.6620	11.0	(5,-2,-3,1)
55.80	1.6475	1.9	(5,-1,-4,0)
55.80	1.6475	1.9	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.68061

eV/atom

Energy/atom

-23.23724

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2372

eV/atom

Volume/atom

21.59

Å³

c/a Ratio

0.6772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

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

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.3464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3081

smaller = more stable mixing

VEC

3.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.197

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296104

Reference Citation

The crystal structure and related material properties of Zr10BeSn6Sb were obtained from the Materials Project database (MP-ID: mp-3296104, 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_Zr10BeSn6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71773476
_cell_length_b   8.71773390
_cell_length_c   5.90339251
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10BeSn6Sb
_chemical_formula_sum   'Zr10 Be1 Sn6 Sb1'
_cell_volume   388.54342980
_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
  Zr  Zr0  1  0.00000000  0.26599822  0.22756146  1.0
  Zr  Zr1  1  0.73400178  1.00000000  0.77243854  1.0
  Zr  Zr2  1  0.73400178  0.73400178  0.22756146  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr4  1  1.00000000  0.73400178  0.77243854  1.0
  Zr  Zr5  1  0.26599822  0.26599822  0.77243854  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr9  1  0.26599822  0.00000000  0.22756146  1.0
  Be  Be10  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn11  1  0.60925719  0.00000000  0.25586733  1.0
  Sn  Sn12  1  0.39074281  1.00000000  0.74413267  1.0
  Sn  Sn13  1  0.39074281  0.39074281  0.25586733  1.0
  Sn  Sn14  1  0.00000000  0.60925719  0.25586733  1.0
  Sn  Sn15  1  1.00000000  0.39074281  0.74413267  1.0
  Sn  Sn16  1  0.60925719  0.60925719  0.74413267  1.0
  Sb  Sb17  1  0.00000000  0.00000000  0.50000000  1.0

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