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Te7As5I

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101132 · Space group: P1 (#1)

Basic Information

Formula
Te7As5I
MP-ID
mp-1101132
Elements
3
Sites
13
Density
5.6855
g/cm³
Volume
407.35
ų
Cell a
6.8226
Å
Cell b
7.4305
Å
Cell c
8.5145
Å
α Angle
105.00
°
β Angle
101.53
°
γ Angle
91.13
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.01 8.0368 11.2 (0,0,1)
12.37 7.1568 2.1 (0,1,0)
14.19 6.2406 4.6 (0,1,-1)
17.48 5.0724 4.8 (1,-1,0)
18.68 4.7493 7.0 (0,1,1)
18.87 4.7039 4.6 (1,1,0)
20.43 4.3460 5.8 (1,-1,1)
20.98 4.2351 2.1 (1,-1,-1)
22.12 4.0184 1.1 (0,0,2)
23.30 3.8184 14.5 (1,0,-2)
23.98 3.7109 1.0 (1,1,-2)
24.36 3.6534 1.2 (0,2,-1)
24.86 3.5822 6.7 (1,1,1)
24.88 3.5784 2.1 (0,2,0)
27.61 3.2304 3.7 (1,2,-1)
27.93 3.1946 7.3 (1,-1,2)
28.08 3.1778 85.4 (1,-2,1)
28.24 3.1605 92.1 (0,1,2)
28.26 3.1578 1.6 (1,0,2)
28.61 3.1203 2.7 (0,2,-2)
29.10 3.0689 100.0 (2,1,-1)
29.93 2.9857 2.2 (2,-1,-1)
30.40 2.9400 1.8 (1,2,-2)
31.01 2.8837 4.3 (2,0,-2)
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Energy Properties

Formation Energy/atom
0.03625
eV/atom
Energy/atom
-3.56973
eV/atom
Energy above Hull
0.0948
eV/atom
Uncorrected Energy
-3.5406
eV/atom
Volume/atom
31.33
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0045
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
Te · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8981
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4671
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.328%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1454
smaller = more stable mixing
VEC
3.692
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8175
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.426
Family
Te-rich Multi-Component
Matrix Element
Te · 0.538

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101132
Reference Citation

The crystal structure and related material properties of Te7As5I were obtained from the Materials Project database (MP-ID: mp-1101132, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Te7As5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82256100
_cell_length_b   7.43053978
_cell_length_c   8.51445711
_cell_angle_alpha   105.00391338
_cell_angle_beta   101.53059644
_cell_angle_gamma   91.12753788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te7As5I
_chemical_formula_sum   'Te7 As5 I1'
_cell_volume   407.34806911
_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
  Te  Te0  1  0.64567400  0.15128000  0.44779600  1.0
  Te  Te1  1  0.36914200  0.15706000  0.94771600  1.0
  Te  Te2  1  0.07909600  0.22541600  0.33193000  1.0
  Te  Te3  1  0.16481700  0.44225600  0.80603900  1.0
  Te  Te4  1  0.86031800  0.51500800  0.19950600  1.0
  Te  Te5  1  0.61426700  0.83087900  0.06376900  1.0
  Te  Te6  1  0.31719300  0.92561700  0.48252900  1.0
  As  As7  1  0.01563500  0.97128900  0.02796600  1.0
  As  As8  1  0.77086900  0.33667300  0.87172200  1.0
  As  As9  1  0.44971400  0.36890300  0.27083400  1.0
  As  As10  1  0.56526000  0.57347700  0.77229400  1.0
  As  As11  1  0.22052300  0.72425600  0.14464300  1.0
  I  I12  1  0.92749200  0.77788500  0.63325700  1.0
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