Zr24Si3AsSe4
High-Entropy Materials HEAMP-ID: mp-3293383 · Space group: P1 (#1)
Basic Information
Formula
Zr24Si3AsSe4
MP-ID
mp-3293383
Elements
4
Sites
32
Density
6.6847
g/cm³
Volume
661.86
ų
Cell a
10.9932
Å
Cell b
11.0139
Å
Cell c
5.4664
Å
α Angle
89.93
°
β Angle
89.87
°
γ Angle
90.04
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 8.04 | 10.9932 | 12.1 | (1,0,0) |
| 11.37 | 7.7833 | 2.1 | (1,-1,0) |
| 11.38 | 7.7781 | 1.5 | (1,1,0) |
| 16.13 | 5.4966 | 1.1 | (2,0,0) |
| 18.01 | 4.9250 | 4.0 | (1,-2,0) |
| 18.02 | 4.9224 | 1.2 | (1,2,0) |
| 18.04 | 4.9168 | 3.1 | (2,1,0) |
| 18.11 | 4.8990 | 3.6 | (1,0,1) |
| 18.11 | 4.8987 | 1.8 | (0,1,1) |
| 18.13 | 4.8942 | 1.5 | (0,1,-1) |
| 18.14 | 4.8903 | 2.9 | (1,0,-1) |
| 24.24 | 3.6713 | 2.3 | (0,3,0) |
| 24.29 | 3.6644 | 2.3 | (3,0,0) |
| 24.31 | 3.6616 | 1.1 | (1,2,1) |
| 24.32 | 3.6602 | 2.1 | (2,1,1) |
| 24.33 | 3.6591 | 3.9 | (1,-2,-1) |
| 24.33 | 3.6589 | 1.4 | (1,-2,1) |
| 24.36 | 3.6542 | 2.9 | (1,2,-1) |
| 24.36 | 3.6541 | 2.1 | (2,-1,-1) |
| 24.38 | 3.6511 | 3.2 | (2,1,-1) |
| 25.58 | 3.4829 | 4.5 | (1,-3,0) |
| 25.63 | 3.4763 | 2.1 | (3,1,0) |
| 29.29 | 3.0494 | 4.8 | (0,3,1) |
| 29.31 | 3.0469 | 9.2 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.74852
eV/atom
Energy/atom
-20.88196
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8820
eV/atom
Volume/atom
20.68
ų
c/a Ratio
0.4973
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.750
Element Family
4d-TM
Solute Fraction
0.250
Interstitial Fraction
0.094
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8059
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7004
J/mol·K
Ω Parameter
0.6780
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.869%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4302
smaller = more stable mixing
VEC
3.969
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.281
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5813
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293383
Reference Citation
The crystal structure and related material properties of Zr24Si3AsSe4 were obtained from the Materials Project database (MP-ID: mp-3293383, 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_Zr24Si3AsSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99324456
_cell_length_b 11.01388109
_cell_length_c 5.46636457
_cell_angle_alpha 89.93281720
_cell_angle_beta 89.87339551
_cell_angle_gamma 90.03837704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr24Si3AsSe4
_chemical_formula_sum 'Zr24 Si3 As1 Se4'
_cell_volume 661.85584535
_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 0.91710148 0.60737869 0.54180664 1.0
Zr Zr1 1 0.08419694 0.39363001 0.53822726 1.0
Zr Zr2 1 0.89467821 0.41480994 0.03301572 1.0
Zr Zr3 1 0.10670170 0.58419966 0.03802574 1.0
Zr Zr4 1 0.58311511 0.89601586 0.96316597 1.0
Zr Zr5 1 0.41675577 0.10404607 0.96286709 1.0
Zr Zr6 1 0.60444795 0.08340045 0.46312547 1.0
Zr Zr7 1 0.39571510 0.91669060 0.46280738 1.0
Zr Zr8 1 0.86322905 0.97370939 0.71869975 1.0
Zr Zr9 1 0.13659899 0.02650153 0.71887119 1.0
Zr Zr10 1 0.52588722 0.36196368 0.21669280 1.0
Zr Zr11 1 0.47197921 0.63732379 0.21830016 1.0
Zr Zr12 1 0.63978704 0.52601648 0.78473779 1.0
Zr Zr13 1 0.35987130 0.47312916 0.78185156 1.0
Zr Zr14 1 0.97254141 0.14110446 0.28145309 1.0
Zr Zr15 1 0.02625670 0.85881265 0.28243273 1.0
Zr Zr16 1 0.81833073 0.71551960 0.00931879 1.0
Zr Zr17 1 0.18159113 0.28611009 0.01039308 1.0
Zr Zr18 1 0.78672677 0.31850397 0.51326022 1.0
Zr Zr19 1 0.21380040 0.68096196 0.51073056 1.0
Zr Zr20 1 0.68245232 0.78446959 0.48799126 1.0
Zr Zr21 1 0.31731392 0.21653706 0.48672630 1.0
Zr Zr22 1 0.71643473 0.18198323 0.98629060 1.0
Zr Zr23 1 0.28301968 0.81796507 0.98654610 1.0
Si Si24 1 0.29482229 0.45941088 0.28805218 1.0
Si Si25 1 0.96007927 0.20520531 0.78805716 1.0
Si Si26 1 0.04062899 0.79472395 0.78950188 1.0
As As27 1 0.70640130 0.53988977 0.28971796 1.0
Se Se28 1 0.79368653 0.96064332 0.21204140 1.0
Se Se29 1 0.20612280 0.03961276 0.21218460 1.0
Se Se30 1 0.53917524 0.29298986 0.71130764 1.0
Se Se31 1 0.46054972 0.70674417 0.71179796 1.0
