Zr10AgBi7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296814 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10AgBi7

MP-ID

mp-3296814

Elements

Sites

Density

9.8834

g/cm³

Volume

417.17

Å³

Cell a

8.9579

Cell b

8.9579

Cell c

6.0031

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
18.69	4.7476	1.6	(1,0,-1,1)
22.93	3.8789	16.1	(2,0,-2,0)
24.80	3.5899	33.5	(2,-1,-1,1)
27.38	3.2579	1.0	(2,0,-2,1)
29.77	3.0015	15.7	(0,0,0,2)
31.97	2.7993	3.0	(1,0,-1,2)
34.03	2.6347	20.8	(2,-3,1,1)
34.03	2.6347	41.7	(3,-1,-2,1)
34.69	2.5859	100.0	(3,0,-3,0)
36.02	2.4934	35.4	(1,-2,1,2)
36.02	2.4934	70.7	(2,-1,-1,2)
37.90	2.3738	1.9	(2,0,-2,2)
43.11	2.0982	2.3	(2,-4,2,1)
43.11	2.0982	4.6	(4,-2,-2,1)
43.13	2.0974	4.1	(3,-1,-2,2)
44.74	2.0255	34.2	(4,-1,-3,1)
46.35	1.9591	7.9	(3,0,-3,2)
49.92	1.8270	5.8	(2,-1,-1,3)
50.87	1.7949	25.4	(4,-2,-2,2)
51.34	1.7798	5.6	(5,-2,-3,0)
52.32	1.7487	5.7	(4,-1,-3,2)
53.72	1.7063	4.5	(5,-3,-2,1)
53.72	1.7063	2.2	(5,-2,-3,1)
55.61	1.6528	15.3	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.44061

eV/atom

Energy/atom

-37.01671

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0167

eV/atom

Volume/atom

23.18

Å³

c/a Ratio

0.6701

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8544

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1036

J/mol·K

Ω Parameter

0.7181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3379

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7777

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.755

Family

Zr-based Alloy

Matrix Element

Zr · 0.556

Related Tasks

Related computation task IDs (1)

aaahfoyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296814

Reference Citation

The crystal structure and related material properties of Zr10AgBi7 were obtained from the Materials Project database (MP-ID: mp-3296814, 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_Zr10AgBi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95789224
_cell_length_b   8.95789285
_cell_length_c   6.00305052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10AgBi7
_chemical_formula_sum   'Zr10 Ag1 Bi7'
_cell_volume   417.17120234
_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  0.27909249  0.27909249  0.74151787  1.0
  Zr  Zr1  1  0.72090751  0.72090751  0.25848213  1.0
  Zr  Zr2  1  0.72090751  0.00000000  0.74151787  1.0
  Zr  Zr3  1  0.00000000  0.27909249  0.25848213  1.0
  Zr  Zr4  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr5  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr6  1  1.00000000  0.72090751  0.74151787  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr8  1  0.27909249  1.00000000  0.25848213  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.00000000  1.0
  Ag  Ag10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.61583852  0.61583852  0.75079542  1.0
  Bi  Bi12  1  0.38416148  0.00000000  0.75079542  1.0
  Bi  Bi13  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi14  1  0.61583852  1.00000000  0.24920458  1.0
  Bi  Bi15  1  0.38416148  0.38416148  0.24920458  1.0
  Bi  Bi16  1  1.00000000  0.38416148  0.75079542  1.0
  Bi  Bi17  1  0.00000000  0.61583852  0.24920458  1.0

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