Basic Information
Formula
Zr5Sb3As
MP-ID
mp-1105693
Elements
3
Sites
18
Density
7.7512
g/cm³
Volume
384.04
ų
Cell a
5.9491
Å
Cell b
8.6338
Å
Cell c
8.6336
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.80 | 3.7385 | 4.4 | (0,2,-2,0) |
| 23.80 | 3.7385 | 4.4 | (0,2,-2,-2) |
| 23.80 | 3.7384 | 4.4 | (0,0,0,2) |
| 25.49 | 3.4940 | 2.5 | (1,-2,1,1) |
| 25.49 | 3.4939 | 2.5 | (1,-1,0,2) |
| 25.49 | 3.4939 | 2.5 | (1,2,-3,-1) |
| 25.49 | 3.4939 | 2.5 | (1,1,-2,1) |
| 25.49 | 3.4939 | 2.5 | (1,-1,0,-1) |
| 25.49 | 3.4938 | 2.5 | (1,1,-2,-2) |
| 30.04 | 2.9746 | 61.7 | (2,0,-2,0) |
| 31.66 | 2.8261 | 4.7 | (0,3,-3,-1) |
| 31.66 | 2.8261 | 4.7 | (0,3,-3,-2) |
| 31.66 | 2.8260 | 4.6 | (0,2,-2,1) |
| 31.66 | 2.8260 | 4.7 | (0,2,-2,-3) |
| 31.66 | 2.8260 | 4.7 | (0,1,-1,2) |
| 31.66 | 2.8260 | 4.7 | (0,1,-1,-3) |
| 35.16 | 2.5527 | 29.5 | (1,-3,2,2) |
| 35.16 | 2.5527 | 29.5 | (1,-3,2,1) |
| 35.16 | 2.5527 | 29.5 | (1,3,-4,-1) |
| 35.16 | 2.5527 | 29.5 | (1,-2,1,3) |
| 35.16 | 2.5527 | 29.5 | (1,3,-4,-2) |
| 35.16 | 2.5527 | 29.5 | (1,2,-3,1) |
| 35.16 | 2.5527 | 29.5 | (1,-1,0,3) |
| 35.16 | 2.5526 | 29.5 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.82813
eV/atom
Energy/atom
-7.47208
eV/atom
Energy above Hull
0.0378
eV/atom
Uncorrected Energy
-23.7800
eV/atom
Volume/atom
21.34
ų
c/a Ratio
1.4512
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.6561
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.428%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3758
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.051
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105693
Reference Citation
The crystal structure and related material properties of Zr5Sb3As were obtained from the Materials Project database (MP-ID: mp-1105693, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Zr5Sb3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94914297
_cell_length_b 8.63378363
_cell_length_c 8.63355594
_cell_angle_alpha 120.00071042
_cell_angle_beta 89.99844876
_cell_angle_gamma 90.00081691
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sb3As
_chemical_formula_sum 'Zr10 Sb6 As2'
_cell_volume 384.03675981
_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 0.49999512 0.33333993 0.66667467 1.0
Zr Zr1 1 0.50000184 0.66665918 0.33332605 1.0
Zr Zr2 1 0.00000291 0.66666436 0.33333148 1.0
Zr Zr3 1 -0.00000140 0.33333481 0.66666809 1.0
Zr Zr4 1 0.74999341 0.26277600 0.00001312 1.0
Zr Zr5 1 0.75000077 0.73722192 0.73722172 1.0
Zr Zr6 1 0.75000751 0.99998456 0.26276658 1.0
Zr Zr7 1 0.25000516 0.73723563 0.00000763 1.0
Zr Zr8 1 0.25000053 0.26279484 0.26276704 1.0
Zr Zr9 1 0.24999907 -0.00000314 0.73722581 1.0
Sb Sb10 1 0.75001373 0.60436118 -0.00000896 1.0
Sb Sb11 1 0.74999741 0.39561941 0.39560958 1.0
Sb Sb12 1 0.75000648 0.00000041 0.60436691 1.0
Sb Sb13 1 0.24997463 0.39564337 0.00001766 1.0
Sb Sb14 1 0.25000383 0.60438344 0.60438410 1.0
Sb Sb15 1 0.24999194 -0.00001585 0.39562470 1.0
As As16 1 0.50000325 -0.00000008 0.00000246 1.0
As As17 1 0.00000082 0.00000102 0.00000137 1.0
