Zr24Ge3Se5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293550 · Space group: P1 (#1)
Basic Information
Formula
Zr24Ge3Se5
MP-ID
mp-3293550
Elements
3
Sites
32
Density
6.9832
g/cm³
Volume
666.31
ų
Cell a
11.0086
Å
Cell b
11.0335
Å
Cell c
5.4858
Å
α Angle
89.92
°
β Angle
89.77
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 11.35 | 7.7937 | 2.6 | (1,-1,0) |
| 11.36 | 7.7923 | 2.4 | (1,1,0) |
| 22.84 | 3.8933 | 2.5 | (2,0,1) |
| 22.85 | 3.8927 | 2.2 | (0,2,1) |
| 22.88 | 3.8872 | 2.5 | (0,2,-1) |
| 22.93 | 3.8778 | 2.8 | (2,0,-1) |
| 24.24 | 3.6725 | 2.3 | (2,1,1) |
| 24.26 | 3.6688 | 2.3 | (1,-2,1) |
| 24.27 | 3.6669 | 2.7 | (1,-2,-1) |
| 24.34 | 3.6571 | 2.8 | (2,1,-1) |
| 25.53 | 3.4885 | 3.4 | (1,-3,0) |
| 25.54 | 3.4881 | 1.4 | (1,3,0) |
| 25.58 | 3.4822 | 1.6 | (3,-1,0) |
| 25.58 | 3.4818 | 3.6 | (3,1,0) |
| 29.22 | 3.0568 | 5.8 | (0,3,1) |
| 29.23 | 3.0557 | 5.9 | (3,0,1) |
| 29.25 | 3.0528 | 6.1 | (0,3,-1) |
| 29.34 | 3.0444 | 5.9 | (3,0,-1) |
| 30.33 | 2.9470 | 1.5 | (1,3,1) |
| 30.35 | 2.9453 | 13.3 | (3,1,1) |
| 30.36 | 2.9444 | 1.2 | (3,-1,1) |
| 30.36 | 2.9438 | 12.8 | (1,-3,-1) |
| 30.37 | 2.9436 | 12.8 | (1,-3,1) |
| 30.40 | 2.9400 | 1.4 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.74079
eV/atom
Energy/atom
-21.33981
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3398
eV/atom
Volume/atom
20.82
ų
c/a Ratio
0.4983
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
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
0.000
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
1.1482
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.042%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4596
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.415
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6624
SS Former
0
Phase Tendency
IM
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-3293550
Reference Citation
The crystal structure and related material properties of Zr24Ge3Se5 were obtained from the Materials Project database (MP-ID: mp-3293550, 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_Zr24Ge3Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00858283
_cell_length_b 11.03349542
_cell_length_c 5.48577608
_cell_angle_alpha 89.91849495
_cell_angle_beta 89.77063158
_cell_angle_gamma 90.01047780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr24Ge3Se5
_chemical_formula_sum 'Zr24 Ge3 Se5'
_cell_volume 666.31360782
_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 0.91605042 0.60591280 0.54346565 1.0
Zr Zr1 1 0.08443096 0.39516304 0.54075575 1.0
Zr Zr2 1 0.89508016 0.41508600 0.03423824 1.0
Zr Zr3 1 0.10514211 0.58354340 0.03892433 1.0
Zr Zr4 1 0.58351724 0.89646381 0.96026083 1.0
Zr Zr5 1 0.41643177 0.10338328 0.96062453 1.0
Zr Zr6 1 0.60412972 0.08322003 0.46307529 1.0
Zr Zr7 1 0.39646678 0.91641343 0.46140959 1.0
Zr Zr8 1 0.85972302 0.97388238 0.71607610 1.0
Zr Zr9 1 0.13898027 0.02627695 0.71619322 1.0
Zr Zr10 1 0.52828020 0.36089097 0.21231418 1.0
Zr Zr11 1 0.47493521 0.63958083 0.21571316 1.0
Zr Zr12 1 0.63896041 0.52521316 0.78717341 1.0
Zr Zr13 1 0.36048071 0.47418777 0.78350677 1.0
Zr Zr14 1 0.97237577 0.14013750 0.28351801 1.0
Zr Zr15 1 0.02490168 0.85998417 0.28391172 1.0
Zr Zr16 1 0.81642423 0.71537858 0.01240268 1.0
Zr Zr17 1 0.18283548 0.28543265 0.01030607 1.0
Zr Zr18 1 0.78515310 0.31871035 0.51441136 1.0
Zr Zr19 1 0.21441102 0.68204476 0.51003088 1.0
Zr Zr20 1 0.68194488 0.78516413 0.48922590 1.0
Zr Zr21 1 0.31883529 0.21515789 0.48648006 1.0
Zr Zr22 1 0.71449449 0.18161266 0.98641028 1.0
Zr Zr23 1 0.28426889 0.81800518 0.98799539 1.0
Ge Ge24 1 0.29640302 0.46034253 0.28881875 1.0
Ge Ge25 1 0.96046946 0.20451101 0.78918989 1.0
Ge Ge26 1 0.03908750 0.79565905 0.79056073 1.0
Se Se27 1 0.79291056 0.96062799 0.21075693 1.0
Se Se28 1 0.20626395 0.03969751 0.21119064 1.0
Se Se29 1 0.53860836 0.29260591 0.70976601 1.0
Se Se30 1 0.46041278 0.70705978 0.71026955 1.0
Se Se31 1 0.70759356 0.53864848 0.29102509 1.0
