CsTcN2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201341 · Space group: Fd-3m (#227)
Basic Information
Formula
CsTcN2
MP-ID
mp-3201341
Elements
3
Sites
8
Density
5.4776
g/cm³
Volume
156.98
ų
Cell a
6.0551
Å
Cell b
6.0551
Å
Cell c
6.0551
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.50 | 3.0276 | 100.0 | (1,0,-1) |
| 34.75 | 2.5819 | 2.8 | (1,1,-1) |
| 42.21 | 2.1408 | 14.7 | (2,2,0) |
| 52.34 | 1.7480 | 13.0 | (1,-2,1) |
| 52.34 | 1.7480 | 26.1 | (3,3,2) |
| 61.23 | 1.5138 | 14.4 | (2,0,-2) |
| 69.41 | 1.3540 | 11.1 | (3,-1,2) |
| 69.41 | 1.3540 | 5.6 | (4,3,1) |
| 77.18 | 1.2360 | 3.5 | (4,0,0) |
| 84.71 | 1.1443 | 6.6 | (3,-2,-1) |
| 84.71 | 1.1443 | 13.1 | (5,4,3) |
Energy Properties
Formation Energy/atom
-0.38791
eV/atom
Energy/atom
-17.72057
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.7206
eV/atom
Volume/atom
19.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.434%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9340
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
Interstitial Alloy
Matrix Element
N · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201341
Reference Citation
The crystal structure and related material properties of CsTcN2 were obtained from the Materials Project database (MP-ID: mp-3201341, 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_CsTcN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05511911
_cell_length_b 6.05511925
_cell_length_c 6.05511938
_cell_angle_alpha 59.99999929
_cell_angle_beta 59.99999849
_cell_angle_gamma 60.00000283
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTcN2
_chemical_formula_sum 'Cs2 Tc2 N4'
_cell_volume 156.98317395
_cell_formula_units_Z 2
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
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1.0
N N4 1 0.62500000 0.62500000 0.62500000 1.0
N N5 1 0.12500000 0.62500000 0.62500000 1.0
N N6 1 0.62500000 0.12500000 0.62500000 1.0
N N7 1 0.62500000 0.62500000 0.12500000 1.0
