Zr24Si3Se5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295009 · Space group: P1 (#1)
Basic Information
Formula
Zr24Si3Se5
MP-ID
mp-3295009
Elements
3
Sites
32
Density
6.7031
g/cm³
Volume
661.04
ų
Cell a
10.9773
Å
Cell b
11.0115
Å
Cell c
5.4689
Å
α Angle
89.88
°
β Angle
89.75
°
γ Angle
90.03
°
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 |
|---|---|---|---|
| 8.05 | 10.9772 | 12.6 | (1,0,0) |
| 11.38 | 7.7763 | 2.1 | (1,-1,0) |
| 11.39 | 7.7720 | 1.6 | (1,1,0) |
| 16.15 | 5.4886 | 1.1 | (2,0,0) |
| 18.02 | 4.9225 | 4.1 | (1,-2,0) |
| 18.03 | 4.9203 | 1.2 | (1,2,0) |
| 18.06 | 4.9111 | 3.1 | (2,1,0) |
| 18.09 | 4.9035 | 3.7 | (1,0,1) |
| 18.10 | 4.9020 | 1.9 | (0,1,1) |
| 18.13 | 4.8940 | 1.4 | (0,1,-1) |
| 18.15 | 4.8865 | 2.8 | (1,0,-1) |
| 24.25 | 3.6705 | 2.3 | (0,3,0) |
| 24.29 | 3.6646 | 1.0 | (1,2,1) |
| 24.30 | 3.6627 | 2.2 | (2,1,1) |
| 24.33 | 3.6591 | 2.4 | (3,0,0) |
| 24.33 | 3.6589 | 1.4 | (1,-2,1) |
| 24.33 | 3.6584 | 4.3 | (1,-2,-1) |
| 24.38 | 3.6509 | 3.1 | (1,2,-1) |
| 24.39 | 3.6495 | 2.2 | (2,-1,-1) |
| 24.42 | 3.6453 | 3.6 | (2,1,-1) |
| 25.59 | 3.4816 | 4.7 | (1,-3,0) |
| 25.66 | 3.4718 | 2.3 | (3,1,0) |
| 29.28 | 3.0506 | 4.4 | (0,3,1) |
| 29.31 | 3.0472 | 9.3 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.74420
eV/atom
Energy/atom
-20.86526
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8653
eV/atom
Volume/atom
20.66
ų
c/a Ratio
0.4982
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.7277
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.0503
J/mol·K
Ω Parameter
0.6061
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.869%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4511
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.281
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6624
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.781
Family
Zr-based Alloy
Matrix Element
Zr · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295009
Reference Citation
The crystal structure and related material properties of Zr24Si3Se5 were obtained from the Materials Project database (MP-ID: mp-3295009, 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_Zr24Si3Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97725415
_cell_length_b 11.01147951
_cell_length_c 5.46884959
_cell_angle_alpha 89.88356820
_cell_angle_beta 89.75134273
_cell_angle_gamma 90.03141049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr24Si3Se5
_chemical_formula_sum 'Zr24 Si3 Se5'
_cell_volume 661.04392659
_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 0.91709756 0.60741897 0.54539496 1.0
Zr Zr1 1 0.08462767 0.39433862 0.53921655 1.0
Zr Zr2 1 0.89547759 0.41378295 0.03118384 1.0
Zr Zr3 1 0.10630696 0.58438719 0.03936524 1.0
Zr Zr4 1 0.58357431 0.89627286 0.96093904 1.0
Zr Zr5 1 0.41630338 0.10366901 0.96114888 1.0
Zr Zr6 1 0.60451411 0.08342896 0.46293651 1.0
Zr Zr7 1 0.39596450 0.91622748 0.46129206 1.0
Zr Zr8 1 0.86289030 0.97408538 0.71877157 1.0
Zr Zr9 1 0.13636564 0.02629671 0.71889168 1.0
Zr Zr10 1 0.52621921 0.36195429 0.21442770 1.0
Zr Zr11 1 0.47233773 0.63745846 0.21825516 1.0
Zr Zr12 1 0.63899573 0.52574473 0.78650437 1.0
Zr Zr13 1 0.36017808 0.47314166 0.78149385 1.0
Zr Zr14 1 0.97178696 0.14119341 0.28142255 1.0
Zr Zr15 1 0.02583917 0.85883007 0.28301515 1.0
Zr Zr16 1 0.81815412 0.71583866 0.01028980 1.0
Zr Zr17 1 0.18146047 0.28649446 0.01034149 1.0
Zr Zr18 1 0.78676678 0.31871325 0.51528876 1.0
Zr Zr19 1 0.21346572 0.68060924 0.51089881 1.0
Zr Zr20 1 0.68254025 0.78503801 0.48909081 1.0
Zr Zr21 1 0.31749095 0.21635124 0.48567131 1.0
Zr Zr22 1 0.71615126 0.18215086 0.98558410 1.0
Zr Zr23 1 0.28277881 0.81768974 0.98661748 1.0
Si Si24 1 0.29515818 0.45953811 0.28767835 1.0
Si Si25 1 0.96041323 0.20524109 0.78785109 1.0
Si Si26 1 0.04019043 0.79491977 0.79058620 1.0
Se Se27 1 0.79362551 0.96082261 0.21159151 1.0
Se Se28 1 0.20585762 0.03970818 0.21189240 1.0
Se Se29 1 0.53880447 0.29256659 0.71007813 1.0
Se Se30 1 0.46048780 0.70699586 0.71127145 1.0
Se Se31 1 0.70817551 0.53909158 0.29100819 1.0
