LaTcN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989593 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LaTcN3

MP-ID

mp-989593

Elements

Sites

Density

7.4595

g/cm³

Volume

124.18

Å³

Cell a

5.5789

Cell b

5.5789

Cell c

5.5789

α Angle

60.50

β Angle

60.50

γ Angle

60.50

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
22.45	3.9597	2.1	(1,1,0)
31.84	2.8107	100.0	(1,0,-1)
32.09	2.7893	33.3	(1,1,2)
32.09	2.7893	66.7	(2,1,1)
39.31	2.2920	1.9	(0,0,2)
39.31	2.2920	3.8	(2,0,0)
39.73	2.2689	2.1	(2,2,2)
45.83	1.9799	53.0	(2,2,0)
56.73	1.6228	7.0	(1,1,-2)
56.73	1.6228	14.1	(2,-1,-1)
56.89	1.6186	13.3	(1,0,3)
56.89	1.6186	26.7	(3,1,0)
57.36	1.6064	12.8	(3,2,3)
57.36	1.6064	6.4	(3,3,2)
66.54	1.4054	15.6	(2,0,-2)
67.11	1.3947	5.3	(2,2,4)
67.11	1.3947	10.6	(4,2,2)
75.80	1.2551	16.4	(3,2,-1)
76.21	1.2493	16.8	(4,3,1)
84.55	1.1460	2.6	(0,0,4)
84.55	1.1460	5.2	(4,0,0)
85.62	1.1344	2.8	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.80540

eV/atom

Energy/atom

-17.42454

eV/atom

Energy above Hull

0.0336

eV/atom

Uncorrected Energy

-8.6256

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadbqul aaadoicb aaadvwmr aaaeqavo aaafbflx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989593

Reference Citation

The crystal structure and related material properties of LaTcN3 were obtained from the Materials Project database (MP-ID: mp-989593, 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_LaTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57893991
_cell_length_b   5.57893991
_cell_length_c   5.57894042
_cell_angle_alpha   60.50393108
_cell_angle_beta   60.50393108
_cell_angle_gamma   60.50392938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcN3
_chemical_formula_sum   'La2 Tc2 N6'
_cell_volume   124.18184178
_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
  La  La0  1  0.75000000  0.75000000  0.75000000  1.0
  La  La1  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc2  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.70335000  0.25000000  0.79665000  1.0
  N  N5  1  0.29665000  0.75000000  0.20335000  1.0
  N  N6  1  0.75000000  0.20335000  0.29665000  1.0
  N  N7  1  0.79665000  0.70335000  0.25000000  1.0
  N  N8  1  0.20335000  0.29665000  0.75000000  1.0
  N  N9  1  0.25000000  0.79665000  0.70335000  1.0

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