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TeC4Se4(N4Cl)2

High-Entropy Materials HEA

MP-ID: mp-1179167 · Space group: P-1 (#2)

Basic Information

Formula
TeC4Se4(N4Cl)2
MP-ID
mp-1179167
Elements
5
Sites
19
Density
2.3743
g/cm³
Volume
471.70
ų
Cell a
5.3670
Å
Cell b
7.8775
Å
Cell c
11.5725
Å
α Angle
92.99
°
β Angle
102.54
°
γ Angle
97.64
°
Space Group
P-1
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
7.85 11.2567 100.0 (0,0,1)
11.37 7.7802 25.1 (0,1,0)
13.28 6.6666 2.3 (0,1,-1)
14.37 6.1635 44.3 (0,1,1)
15.75 5.6283 4.9 (0,0,2)
17.11 5.1813 2.4 (1,0,0)
18.67 4.7531 3.2 (0,1,-2)
19.54 4.5423 2.1 (1,-1,-1)
20.23 4.3890 10.9 (0,1,2)
20.43 4.3476 8.4 (1,0,1)
20.50 4.3319 1.5 (1,0,-2)
21.65 4.1055 7.6 (1,1,-1)
21.80 4.0766 11.4 (1,-1,1)
21.97 4.0452 3.0 (1,1,0)
22.90 3.8839 3.7 (1,-1,-2)
23.56 3.7756 11.0 (0,2,-1)
24.10 3.6929 1.0 (1,1,-2)
24.83 3.5853 1.4 (0,2,1)
24.98 3.5651 4.7 (1,1,1)
25.98 3.4303 1.0 (1,0,-3)
26.70 3.3389 1.4 (1,-1,2)
26.74 3.3333 28.5 (0,2,-2)
27.14 3.2862 1.8 (1,-2,-1)
27.24 3.2742 4.3 (0,1,3)
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Energy Properties

Formation Energy/atom
0.78013
eV/atom
Energy/atom
-5.77009
eV/atom
Energy above Hull
0.9501
eV/atom
Uncorrected Energy
-5.7055
eV/atom
Volume/atom
24.83
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.6772
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005680
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.421
Element Family
Metalloid-Nonmetal
Solute Fraction
0.579
Interstitial Fraction
0.632

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4122
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.7412
J/mol·K
Ω Parameter
4.4497
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.359%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3000
smaller = more stable mixing
VEC
4.526
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.616
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8775
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1179167
Reference Citation

The crystal structure and related material properties of TeC4Se4(N4Cl)2 were obtained from the Materials Project database (MP-ID: mp-1179167, 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_TeC4Se4(N4Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36702300
_cell_length_b   7.87752170
_cell_length_c   11.57253753
_cell_angle_alpha   92.98793139
_cell_angle_beta   102.54329890
_cell_angle_gamma   97.63888774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeC4Se4(N4Cl)2
_chemical_formula_sum   'Te1 C4 Se4 N8 Cl2'
_cell_volume   471.69543091
_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  0.00000000  0.00000000  0.00000000  1.0
  C  C1  1  0.84169300  0.75564300  0.28265600  1.0
  C  C2  1  0.15830700  0.24435700  0.71734400  1.0
  C  C3  1  0.52637800  0.31778600  0.34548700  1.0
  C  C4  1  0.47362200  0.68221400  0.65451300  1.0
  Se  Se5  1  0.99677300  0.68672700  0.12357200  1.0
  Se  Se6  1  0.00322700  0.31327300  0.87642800  1.0
  Se  Se7  1  0.54077600  0.06607300  0.09509100  1.0
  Se  Se8  1  0.45922400  0.93392700  0.90490900  1.0
  N  N9  1  0.68262300  0.68263600  0.17992800  1.0
  N  N10  1  0.31737700  0.31736400  0.82007200  1.0
  N  N11  1  0.09320500  0.79403000  0.28356900  1.0
  N  N12  1  0.90679500  0.20597000  0.71643100  1.0
  N  N13  1  0.34811800  0.27557300  0.25708800  1.0
  N  N14  1  0.65188200  0.72442700  0.74291200  1.0
  N  N15  1  0.70580300  0.35897200  0.43350800  1.0
  N  N16  1  0.29419700  0.64102800  0.56649200  1.0
  Cl  Cl17  1  0.72896700  0.79860000  0.40624400  1.0
  Cl  Cl18  1  0.27103300  0.20140000  0.59375600  1.0
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