Basic Information
Formula
YTcN3
MP-ID
mp-989640
Elements
3
Sites
20
Density
4.8748
g/cm³
Volume
311.92
ų
Cell a
7.3884
Å
Cell b
7.3884
Å
Cell c
6.2700
Å
α Angle
72.80
°
β Angle
72.80
°
γ Angle
82.27
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 17.03 | 5.2060 | 3.2 | (1,0,1) |
| 18.25 | 4.8605 | 4.0 | (1,-1,0) |
| 23.94 | 3.7164 | 6.0 | (1,-1,1) |
| 25.27 | 3.5243 | 18.8 | (2,0,0) |
| 25.82 | 3.4508 | 100.0 | (2,0,1) |
| 26.23 | 3.3972 | 11.0 | (2,1,1) |
| 27.71 | 3.2193 | 30.1 | (2,1,0) |
| 30.15 | 2.9642 | 2.4 | (1,0,2) |
| 31.02 | 2.8832 | 44.9 | (0,0,2) |
| 31.18 | 2.8682 | 12.6 | (2,-1,1) |
| 33.15 | 2.7022 | 2.9 | (2,1,2) |
| 33.18 | 2.6998 | 30.3 | (2,0,-1) |
| 34.45 | 2.6030 | 3.7 | (2,0,2) |
| 34.52 | 2.5979 | 17.5 | (2,-1,-1) |
| 35.07 | 2.5588 | 10.1 | (2,2,0) |
| 36.67 | 2.4509 | 6.4 | (2,1,-1) |
| 36.68 | 2.4501 | 18.8 | (2,2,2) |
| 36.99 | 2.4302 | 2.1 | (2,-2,0) |
| 37.21 | 2.4161 | 3.3 | (3,0,1) |
| 38.31 | 2.3495 | 1.7 | (3,0,0) |
| 40.27 | 2.2395 | 9.4 | (2,-2,1) |
| 41.12 | 2.1953 | 1.6 | (3,-1,0) |
| 41.48 | 2.1772 | 6.8 | (3,-1,1) |
| 41.55 | 2.1734 | 1.0 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.84449
eV/atom
Energy/atom
-15.57739
eV/atom
Energy above Hull
0.0252
eV/atom
Uncorrected Energy
-8.9415
eV/atom
Volume/atom
15.60
ų
c/a Ratio
0.8486
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.1241
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.675%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7563
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.243
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989640
Reference Citation
The crystal structure and related material properties of YTcN3 were obtained from the Materials Project database (MP-ID: mp-989640, 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_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38838168
_cell_length_b 7.38838168
_cell_length_c 6.26996299
_cell_angle_alpha 72.79971744
_cell_angle_beta 72.79971744
_cell_angle_gamma 82.27238098
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTcN3
_chemical_formula_sum 'Y4 Tc4 N12'
_cell_volume 311.92124900
_cell_formula_units_Z 4
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
Y Y0 1 0.09146000 0.90854000 0.25000000 1.0
Y Y1 1 0.70809200 0.29190800 0.25000000 1.0
Y Y2 1 0.90854000 0.09146000 0.75000000 1.0
Y Y3 1 0.29190800 0.70809200 0.75000000 1.0
Tc Tc4 1 0.62268000 0.79609600 0.28111900 1.0
Tc Tc5 1 0.20390400 0.37732000 0.21888100 1.0
Tc Tc6 1 0.37732000 0.20390400 0.71888100 1.0
Tc Tc7 1 0.79609600 0.62268000 0.78111900 1.0
N N8 1 0.99520900 0.78076200 0.66189800 1.0
N N9 1 0.86875200 0.37545200 0.83960300 1.0
N N10 1 0.63587900 0.66670400 0.58334300 1.0
N N11 1 0.62454800 0.13124800 0.66039700 1.0
N N12 1 0.78076200 0.99520900 0.16189800 1.0
N N13 1 0.37545200 0.86875200 0.33960300 1.0
N N14 1 0.33329600 0.36412100 0.91665700 1.0
N N15 1 0.66670400 0.63587900 0.08334300 1.0
N N16 1 0.36412100 0.33329600 0.41665700 1.0
N N17 1 0.00479100 0.21923800 0.33810200 1.0
N N18 1 0.21923800 0.00479100 0.83810200 1.0
N N19 1 0.13124800 0.62454800 0.16039700 1.0
