Zr5SnGeBi2

High-Entropy Materials HEA

MP-ID: mp-3296511 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr5SnGeBi2

MP-ID

mp-3296511

Elements

Sites

Density

8.9216

g/cm³

Volume

396.61

Å³

Cell a

8.7831

Cell b

8.7831

Cell c

5.9285

α Angle

90.00

β Angle

90.00

γ Angle

119.86

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.62	7.6168	7.6	(1,0,-1,0)
14.94	5.9285	3.4	(0,0,0,1)
18.98	4.6747	2.6	(1,-1,0,1)
20.18	4.4006	1.4	(1,1,-2,0)
20.22	4.3915	7.0	(2,-1,-1,0)
23.36	3.8084	7.8	(2,0,-2,0)
23.41	3.8006	6.3	(2,-2,0,0)
25.20	3.5335	14.9	(1,1,-2,1)
25.24	3.5288	23.4	(2,-1,-1,1)
27.84	3.2042	3.1	(2,0,-2,1)
30.15	2.9643	32.7	(0,0,0,2)
31.05	2.8806	1.7	(2,1,-3,0)
31.09	2.8763	2.6	(3,-1,-2,0)
31.12	2.8738	6.4	(3,-2,-1,0)
34.62	2.5909	52.6	(2,1,-3,1)
34.66	2.5878	26.3	(1,-3,2,1)
34.66	2.5878	26.3	(3,-1,-2,1)
34.69	2.5860	35.6	(3,-2,-1,1)
35.35	2.5389	72.0	(3,0,-3,0)
35.43	2.5337	39.0	(3,-3,0,0)
36.55	2.4585	43.4	(1,1,-2,2)
36.57	2.4569	100.0	(2,-1,-1,2)
38.49	2.3392	7.6	(2,0,-2,2)
38.52	2.3374	4.8	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.67735

eV/atom

Energy/atom

-30.60753

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6075

eV/atom

Volume/atom

22.03

Å³

c/a Ratio

0.6750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.5316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3346

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.847

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296511

Reference Citation

The crystal structure and related material properties of Zr5SnGeBi2 were obtained from the Materials Project database (MP-ID: mp-3296511, 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_Zr5SnGeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78305571
_cell_length_b   8.78305606
_cell_length_c   5.92849773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.86348025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5SnGeBi2
_chemical_formula_sum   'Zr10 Sn2 Ge2 Bi4'
_cell_volume   396.60883328
_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
  Zr  Zr0  1  0.66730022  0.33091696  0.00318207  1.0
  Zr  Zr1  1  0.33091696  0.66730022  0.00318207  1.0
  Zr  Zr2  1  0.33091696  0.66730022  0.49681793  1.0
  Zr  Zr3  1  0.66730022  0.33091696  0.49681793  1.0
  Zr  Zr4  1  0.74036971  0.74036971  0.75000000  1.0
  Zr  Zr5  1  0.25978394  0.99922084  0.75000000  1.0
  Zr  Zr6  1  0.99922084  0.25978394  0.75000000  1.0
  Zr  Zr7  1  0.26129458  0.26129458  0.25000000  1.0
  Zr  Zr8  1  0.73873663  0.00557735  0.25000000  1.0
  Zr  Zr9  1  0.00557735  0.73873663  0.25000000  1.0
  Sn  Sn10  1  0.39233958  0.00074714  0.25000000  1.0
  Sn  Sn11  1  0.00074714  0.39233958  0.25000000  1.0
  Ge  Ge12  1  0.99969898  0.99969898  0.00233026  1.0
  Ge  Ge13  1  0.99969898  0.99969898  0.49766974  1.0
  Bi  Bi14  1  0.39378650  0.39378650  0.75000000  1.0
  Bi  Bi15  1  0.60383029  0.99924323  0.75000000  1.0
  Bi  Bi16  1  0.99924323  0.60383029  0.75000000  1.0
  Bi  Bi17  1  0.60923690  0.60923690  0.25000000  1.0

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