Ti24PSe7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293070 · Space group: P1 (#1)
Basic Information
Formula
Ti24PSe7
MP-ID
mp-3293070
Elements
3
Sites
32
Density
5.5770
g/cm³
Volume
515.85
ų
Cell a
10.0440
Å
Cell b
10.0653
Å
Cell c
5.1026
Å
α Angle
89.91
°
β Angle
89.99
°
γ Angle
89.97
°
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 |
|---|---|---|---|
| 8.79 | 10.0653 | 5.5 | (0,1,0) |
| 8.80 | 10.0440 | 5.4 | (1,0,0) |
| 12.45 | 7.1114 | 22.8 | (1,1,0) |
| 12.45 | 7.1080 | 15.9 | (1,-1,0) |
| 17.38 | 5.1026 | 1.1 | (0,0,1) |
| 17.62 | 5.0327 | 1.2 | (0,2,0) |
| 17.66 | 5.0220 | 2.0 | (2,0,0) |
| 19.49 | 4.5540 | 5.3 | (0,1,1) |
| 19.51 | 4.5496 | 2.8 | (1,0,1) |
| 19.51 | 4.5489 | 1.6 | (1,0,-1) |
| 19.73 | 4.5003 | 1.2 | (1,2,0) |
| 19.74 | 4.4986 | 1.4 | (1,-2,0) |
| 19.75 | 4.4946 | 1.4 | (2,1,0) |
| 19.76 | 4.4928 | 1.2 | (2,-1,0) |
| 21.42 | 4.1482 | 7.1 | (1,1,1) |
| 21.43 | 4.1470 | 2.4 | (1,-1,-1) |
| 21.45 | 4.1434 | 5.0 | (1,1,-1) |
| 21.45 | 4.1433 | 4.0 | (1,-1,1) |
| 24.83 | 3.5858 | 34.7 | (0,2,1) |
| 24.87 | 3.5804 | 30.4 | (0,2,-1) |
| 24.87 | 3.5796 | 31.7 | (2,0,1) |
| 24.88 | 3.5789 | 35.8 | (2,0,-1) |
| 25.04 | 3.5557 | 22.0 | (2,2,0) |
| 25.06 | 3.5540 | 26.7 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.71934
eV/atom
Energy/atom
-13.83463
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.8346
eV/atom
Volume/atom
16.12
ų
c/a Ratio
0.5080
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9720
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
3d-TM
Solute Fraction
0.250
Interstitial Fraction
0.031
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.4584
J/mol·K
Ω Parameter
2.0637
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.192%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4221
smaller = more stable mixing
VEC
4.031
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.163
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5976
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.785
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293070
Reference Citation
The crystal structure and related material properties of Ti24PSe7 were obtained from the Materials Project database (MP-ID: mp-3293070, 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_Ti24PSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04394845
_cell_length_b 10.06534333
_cell_length_c 5.10260589
_cell_angle_alpha 89.91234661
_cell_angle_beta 89.98882174
_cell_angle_gamma 89.97204008
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti24PSe7
_chemical_formula_sum 'Ti24 P1 Se7'
_cell_volume 515.85129688
_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
Ti Ti0 1 0.97231462 0.85352604 0.28565568 1.0
Ti Ti1 1 0.35640069 0.52616235 0.78824832 1.0
Ti Ti2 1 0.64437853 0.47378377 0.78558304 1.0
Ti Ti3 1 0.02601641 0.14367692 0.28827458 1.0
Ti Ti4 1 0.52544488 0.64366555 0.21369935 1.0
Ti Ti5 1 0.13972869 0.96756851 0.71505323 1.0
Ti Ti6 1 0.85743502 0.02029434 0.71365517 1.0
Ti Ti7 1 0.47425630 0.35754274 0.21239227 1.0
Ti Ti8 1 0.81690057 0.28490838 0.01260352 1.0
Ti Ti9 1 0.78853372 0.68446884 0.51653188 1.0
Ti Ti10 1 0.21482854 0.31664022 0.51277566 1.0
Ti Ti11 1 0.17864071 0.71606846 0.00980913 1.0
Ti Ti12 1 0.68405758 0.21563092 0.48713551 1.0
Ti Ti13 1 0.71884789 0.81623369 0.98507082 1.0
Ti Ti14 1 0.28486222 0.18312846 0.98728618 1.0
Ti Ti15 1 0.31672806 0.78502644 0.48822838 1.0
Ti Ti16 1 0.91659106 0.39758647 0.54621333 1.0
Ti Ti17 1 0.89918655 0.58787713 0.03140162 1.0
Ti Ti18 1 0.10347088 0.41582843 0.03840900 1.0
Ti Ti19 1 0.08133291 0.60726375 0.55294951 1.0
Ti Ti20 1 0.58435930 0.10239886 0.95617100 1.0
Ti Ti21 1 0.60326550 0.91618609 0.45777734 1.0
Ti Ti22 1 0.39731125 0.08402049 0.45636041 1.0
Ti Ti23 1 0.41607522 0.89775729 0.95819886 1.0
P P24 1 0.96065908 0.79484020 0.78823183 1.0
Se Se25 1 0.46242919 0.29420757 0.71024387 1.0
Se Se26 1 0.79439072 0.03802307 0.21151812 1.0
Se Se27 1 0.20516620 0.96184941 0.21257374 1.0
Se Se28 1 0.53860037 0.70643707 0.71196877 1.0
Se Se29 1 0.03780840 0.20387372 0.78912086 1.0
Se Se30 1 0.70823624 0.46426103 0.28669148 1.0
Se Se31 1 0.29174269 0.53926480 0.29016755 1.0
