ErTi2(Nb2Sn3)2
High-Entropy Materials HEAMP-ID: mp-3246595 · Space group: Cmmm (#65)
Basic Information
Formula
ErTi2(Nb2Sn3)2
MP-ID
mp-3246595
Elements
4
Sites
13
Density
8.1254
g/cm³
Volume
275.25
ų
Cell a
5.7403
Å
Cell b
5.7475
Å
Cell c
9.6295
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.96
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 9.18 | 9.6295 | 8.0 | (0,0,0,1) |
| 17.81 | 4.9796 | 5.3 | (0,1,-1,0) |
| 17.83 | 4.9733 | 2.8 | (1,0,-1,0) |
| 20.07 | 4.4232 | 2.1 | (0,1,-1,1) |
| 20.10 | 4.4188 | 5.2 | (1,0,-1,1) |
| 25.74 | 3.4614 | 1.9 | (0,1,-1,2) |
| 25.75 | 3.4593 | 14.2 | (1,0,-1,2) |
| 27.79 | 3.2099 | 21.8 | (0,0,0,3) |
| 31.12 | 2.8738 | 69.2 | (1,1,-2,0) |
| 31.12 | 2.8738 | 69.2 | (1,-2,1,0) |
| 31.16 | 2.8701 | 39.8 | (2,-1,-1,0) |
| 33.21 | 2.6979 | 30.4 | (0,1,-1,3) |
| 33.22 | 2.6969 | 59.8 | (1,0,-1,3) |
| 36.07 | 2.4898 | 27.6 | (0,2,-2,0) |
| 36.12 | 2.4867 | 31.6 | (2,0,-2,0) |
| 36.12 | 2.4867 | 31.6 | (2,-2,0,0) |
| 36.41 | 2.4676 | 100.0 | (1,1,-2,2) |
| 36.44 | 2.4654 | 87.9 | (2,-1,-1,2) |
| 37.35 | 2.4077 | 1.1 | (2,0,-2,1) |
| 37.35 | 2.4074 | 78.7 | (0,0,0,4) |
| 40.80 | 2.2116 | 57.1 | (0,2,-2,2) |
| 40.84 | 2.2094 | 50.3 | (2,0,-2,2) |
| 40.84 | 2.2094 | 50.3 | (2,-2,0,2) |
| 41.67 | 2.1674 | 15.4 | (0,1,-1,4) |
Energy Properties
Formation Energy/atom
-0.39479
eV/atom
Energy/atom
-24.02667
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.0267
eV/atom
Volume/atom
21.17
ų
c/a Ratio
1.6775
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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
Sn · 0.462
Element Family
PostTransition-Noble
Solute Fraction
0.538
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2048
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0167
J/mol·K
Ω Parameter
3.2744
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.893%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2316
smaller = more stable mixing
VEC
4.923
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.639
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8691
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3246595
Reference Citation
The crystal structure and related material properties of ErTi2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3246595, 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_ErTi2(Nb2Sn3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74028825
_cell_length_b 5.74751577
_cell_length_c 9.62953726
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95840509
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTi2(Nb2Sn3)2
_chemical_formula_sum 'Er1 Ti2 Nb4 Sn6'
_cell_volume 275.25283439
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.00000000 0.75093565 1.0
Ti Ti2 1 0.50000000 0.00000000 0.24906435 1.0
Nb Nb3 1 0.00000000 0.50000000 0.75150505 1.0
Nb Nb4 1 0.50000000 0.50000000 0.75150505 1.0
Nb Nb5 1 0.00000000 0.50000000 0.24849495 1.0
Nb Nb6 1 0.50000000 0.50000000 0.24849495 1.0
Sn Sn7 1 0.66331084 0.32662168 0.50000000 1.0
Sn Sn8 1 0.33668916 0.67337832 0.50000000 1.0
Sn Sn9 1 0.66438850 0.32877601 0.00000000 1.0
Sn Sn10 1 0.33561150 0.67122399 0.00000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.68036262 1.0
Sn Sn12 1 0.00000000 0.00000000 0.31963738 1.0
