Basic Information
Formula
LaTcN3
MP-ID
mp-989619
Elements
3
Sites
20
Density
5.7524
g/cm³
Volume
322.07
ų
Cell a
7.3875
Å
Cell b
7.3875
Å
Cell c
6.1921
Å
α Angle
77.49
°
β Angle
77.49
°
γ Angle
87.60
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.34 | 5.1134 | 2.9 | (1,-1,0) |
| 17.44 | 5.0860 | 6.1 | (1,1,0) |
| 24.69 | 3.6060 | 9.4 | (2,0,0) |
| 26.07 | 3.4182 | 100.0 | (2,0,1) |
| 27.53 | 3.2404 | 9.1 | (2,1,1) |
| 27.60 | 3.2322 | 4.1 | (2,-1,0) |
| 27.72 | 3.2184 | 17.9 | (2,1,0) |
| 30.23 | 2.9567 | 17.4 | (2,-1,1) |
| 30.26 | 2.9533 | 44.6 | (0,0,2) |
| 31.70 | 2.8222 | 53.7 | (2,0,-1) |
| 32.83 | 2.7280 | 7.0 | (2,-1,-1) |
| 34.89 | 2.5713 | 4.6 | (2,1,2) |
| 34.93 | 2.5684 | 1.3 | (2,0,2) |
| 35.10 | 2.5567 | 8.6 | (2,-2,0) |
| 35.29 | 2.5430 | 12.6 | (2,2,0) |
| 35.36 | 2.5385 | 3.9 | (2,1,-1) |
| 37.41 | 2.4040 | 3.1 | (3,0,0) |
| 38.36 | 2.3467 | 6.9 | (3,1,1) |
| 38.36 | 2.3463 | 7.8 | (2,-2,1) |
| 39.20 | 2.2980 | 13.6 | (2,2,2) |
| 39.31 | 2.2918 | 3.1 | (2,-1,2) |
| 39.62 | 2.2746 | 2.3 | (1,1,-2) |
| 40.37 | 2.2343 | 1.3 | (3,-1,1) |
| 43.43 | 2.0836 | 2.1 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-0.83901
eV/atom
Energy/atom
-17.45815
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.4582
eV/atom
Volume/atom
16.10
ų
c/a Ratio
0.8382
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
0.1157
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.243%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7957
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.062
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-989619
Reference Citation
The crystal structure and related material properties of LaTcN3 were obtained from the Materials Project database (MP-ID: mp-989619, 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_LaTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38744935
_cell_length_b 7.38744935
_cell_length_c 6.19209875
_cell_angle_alpha 77.48969471
_cell_angle_beta 77.48969471
_cell_angle_gamma 87.60435925
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTcN3
_chemical_formula_sum 'La4 Tc4 N12'
_cell_volume 322.06906338
_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
La La0 1 0.90456924 0.09543076 0.25000000 1.0
La La1 1 0.32516903 0.67483097 0.25000000 1.0
La La2 1 0.67483097 0.32516903 0.75000000 1.0
La La3 1 0.09543076 0.90456924 0.75000000 1.0
Tc Tc4 1 0.79940227 0.61890080 0.24758735 1.0
Tc Tc5 1 0.38109920 0.20059773 0.25241265 1.0
Tc Tc6 1 0.61890080 0.79940227 0.74758735 1.0
Tc Tc7 1 0.20059773 0.38109920 0.75241265 1.0
N N8 1 0.76721355 -0.00275984 0.66166074 1.0
N N9 1 0.38629581 0.85733259 0.85665260 1.0
N N10 1 0.67184613 0.63768320 0.00745670 1.0
N N11 1 -0.00275984 0.76721355 0.16166074 1.0
N N12 1 0.14266741 0.61370419 0.64334740 1.0
N N13 1 0.63768320 0.67184613 0.50745670 1.0
N N14 1 0.36231680 0.32815387 0.49254330 1.0
N N15 1 0.61370419 0.14266741 0.14334740 1.0
N N16 1 0.85733259 0.38629581 0.35665260 1.0
N N17 1 0.32815387 0.36231680 0.99254330 1.0
N N18 1 0.23278645 0.00275984 0.33833926 1.0
N N19 1 0.00275984 0.23278645 0.83833926 1.0
