Ho3Zr2Sn3O

高熵材料 HEA

MP-ID: mp-3295882 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ho3Zr2Sn3O

MP-ID

mp-3295882

Elements

Sites

Density

8.8530

g/cm³

Volume

393.66

Å³

Cell a

8.6947

Cell b

8.6947

Cell c

6.0129

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
11.75	7.5298	3.5	(1,0,-1,0)
20.43	4.3473	1.1	(2,-1,-1,0)
29.72	3.0064	19.8	(0,0,0,2)
31.43	2.8460	11.5	(2,-3,1,0)
31.43	2.8460	11.5	(3,-1,-2,0)
32.06	2.7921	9.9	(1,0,-1,2)
34.88	2.5724	100.0	(3,-1,-2,1)
35.77	2.5099	4.8	(0,3,-3,0)
35.77	2.5099	9.5	(3,0,-3,0)
36.33	2.4727	24.4	(1,1,-2,2)
36.33	2.4727	12.2	(2,-1,-1,2)
38.31	2.3493	2.8	(2,0,-2,2)
43.33	2.0884	2.3	(4,-1,-3,0)
43.80	2.0668	4.6	(3,-1,-2,2)
44.31	2.0442	3.4	(2,-4,2,1)
44.31	2.0442	6.8	(4,-2,-2,1)
46.01	1.9728	2.5	(3,-4,1,1)
46.01	1.9728	2.5	(4,-1,-3,1)
48.35	1.8825	2.2	(4,-4,0,0)
48.35	1.8825	1.1	(4,0,-4,0)
51.91	1.7615	5.6	(2,2,-4,2)
51.91	1.7615	2.8	(4,-2,-2,2)
55.33	1.6603	3.0	(3,2,-5,1)
55.33	1.6603	1.5	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.36663

eV/atom

Energy/atom

-26.29493

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2949

eV/atom

Volume/atom

21.87

Å³

c/a Ratio

0.6916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4271

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.0481

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6792

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295882

Reference Citation

The crystal structure and related material properties of Ho3Zr2Sn3O were obtained from the Materials Project database (MP-ID: mp-3295882, 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_Ho3Zr2Sn3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69465035
_cell_length_b   8.69465138
_cell_length_c   6.01286041
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Zr2Sn3O
_chemical_formula_sum   'Ho6 Zr4 Sn6 O2'
_cell_volume   393.65525133
_cell_formula_units_Z   2
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  1.00000000  0.77301483  0.75000000  1.0
  Ho  Ho1  1  0.00000000  0.22698517  0.25000000  1.0
  Ho  Ho2  1  0.22698517  0.22698517  0.75000000  1.0
  Ho  Ho3  1  0.22698517  1.00000000  0.25000000  1.0
  Ho  Ho4  1  0.77301483  0.77301483  0.25000000  1.0
  Ho  Ho5  1  0.77301483  0.00000000  0.75000000  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr8  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  1.00000000  0.59534774  0.25000000  1.0
  Sn  Sn11  1  0.00000000  0.40465226  0.75000000  1.0
  Sn  Sn12  1  0.40465226  0.40465226  0.25000000  1.0
  Sn  Sn13  1  0.59534774  0.59534774  0.75000000  1.0
  Sn  Sn14  1  0.40465226  1.00000000  0.75000000  1.0
  Sn  Sn15  1  0.59534774  0.00000000  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.00000000  1.0
  O  O17  1  0.00000000  0.00000000  0.50000000  1.0

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