Basic Information
Formula
ZrCuSiAs
MP-ID
mp-9929
Elements
4
Sites
8
Density
6.5386
g/cm³
Volume
130.93
ų
Cell a
3.6796
Å
Cell b
3.6796
Å
Cell c
9.6702
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 9.15 | 9.6702 | 43.1 | (0,0,1) |
| 18.35 | 4.8351 | 4.5 | (0,0,2) |
| 25.91 | 3.4390 | 2.8 | (1,0,1) |
| 30.53 | 2.9281 | 31.5 | (1,0,2) |
| 34.47 | 2.6019 | 6.9 | (1,1,0) |
| 35.74 | 2.5125 | 1.3 | (1,1,1) |
| 37.08 | 2.4246 | 8.6 | (1,0,3) |
| 37.19 | 2.4176 | 12.4 | (0,0,4) |
| 39.32 | 2.2912 | 100.0 | (1,1,2) |
| 44.76 | 2.0246 | 6.1 | (1,1,3) |
| 44.86 | 2.0205 | 23.0 | (1,0,4) |
| 49.55 | 1.8398 | 33.2 | (2,0,0) |
| 50.50 | 1.8074 | 2.9 | (2,0,1) |
| 51.61 | 1.7711 | 1.5 | (1,1,4) |
| 53.27 | 1.7195 | 1.2 | (2,0,2) |
| 53.53 | 1.7120 | 8.5 | (1,0,5) |
| 57.15 | 1.6117 | 2.1 | (0,0,6) |
| 59.32 | 1.5578 | 9.2 | (2,1,2) |
| 59.56 | 1.5522 | 1.3 | (1,1,5) |
| 62.96 | 1.4763 | 5.8 | (1,0,6) |
| 63.47 | 1.4656 | 3.4 | (2,1,3) |
| 63.55 | 1.4641 | 9.6 | (2,0,4) |
| 67.84 | 1.3815 | 1.4 | (0,0,7) |
| 68.48 | 1.3701 | 1.7 | (1,1,6) |
Energy Properties
Formation Energy/atom
-0.60686
eV/atom
Energy/atom
-6.29244
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.2924
eV/atom
Volume/atom
16.37
ų
c/a Ratio
2.6281
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
121.166
GPa
GVRH
76.784
GPa
Young's Modulus E
190.179
GPa
Poisson Ratio ν
0.238
Pugh Ratio K/G
1.578
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.232
Lame λ
69.977
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.250
Element Family
4d-TM
Solute Fraction
0.750
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.6746
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.857%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3091
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.750
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9929
Reference Citation
The crystal structure and related material properties of ZrCuSiAs were obtained from the Materials Project database (MP-ID: mp-9929, 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_ZrCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67959000
_cell_length_b 3.67959000
_cell_length_c 9.67023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCuSiAs
_chemical_formula_sum 'Zr2 Cu2 Si2 As2'
_cell_volume 130.92897057
_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 0.00000000 0.50000000 0.77786900 1.0
Zr Zr1 1 0.50000000 0.00000000 0.22213100 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.50000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.32131900 1.0
As As7 1 0.50000000 0.00000000 0.67868100 1.0
