LaTcN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989406 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

LaTcN3

MP-ID

mp-989406

Elements

Sites

Density

6.4998

g/cm³

Volume

142.52

Å³

Cell a

3.5529

Cell b

5.7089

Cell c

7.4636

α Angle

70.29

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
12.60	7.0264	54.8	(0,0,1)
17.06	5.1977	1.5	(0,1,1)
24.00	3.7079	3.9	(0,1,-1)
25.18	3.5373	3.1	(0,1,2)
25.35	3.5132	50.1	(0,0,2)
28.14	3.1706	2.7	(1,0,1)
30.15	2.9638	32.4	(1,1,0)
30.48	2.9332	73.8	(1,1,1)
31.37	2.8512	42.7	(0,2,1)
33.34	2.6872	26.0	(0,2,0)
34.98	2.5653	100.0	(1,1,-1)
35.82	2.5068	82.0	(1,1,2)
35.95	2.4981	3.4	(1,0,2)
38.43	2.3421	26.0	(0,0,3)
39.75	2.2677	15.6	(0,2,-1)
40.57	2.2237	6.8	(1,2,1)
41.75	2.1637	31.5	(0,2,3)
43.45	2.0825	3.7	(1,1,-2)
46.44	1.9555	2.6	(1,0,3)
49.14	1.8539	20.2	(0,2,-2)
51.44	1.7765	22.5	(2,0,0)
51.68	1.7687	9.8	(0,2,4)
53.18	1.7223	3.0	(2,0,1)
54.25	1.6910	19.5	(1,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.79805

eV/atom

Energy/atom

-17.41719

eV/atom

Energy above Hull

0.0410

eV/atom

Uncorrected Energy

-8.6183

eV/atom

Volume/atom

14.25

Å³

c/a Ratio

2.1007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.507

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadazky aaadoidw aaadvwtm aaaepzdz aaafbfzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989406

Reference Citation

The crystal structure and related material properties of LaTcN3 were obtained from the Materials Project database (MP-ID: mp-989406, 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   3.55291200
_cell_length_b   5.70891100
_cell_length_c   7.46362407
_cell_angle_alpha   70.29145680
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcN3
_chemical_formula_sum   'La2 Tc2 N6'
_cell_volume   142.51842880
_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  0.00000000  0.32312300  0.80984900  1.0
  La  La1  1  0.00000000  0.67687700  0.19015100  1.0
  Tc  Tc2  1  0.50000000  0.17806700  0.19892400  1.0
  Tc  Tc3  1  0.50000000  0.82193300  0.80107600  1.0
  N  N4  1  0.50000000  0.20491100  0.59734900  1.0
  N  N5  1  0.50000000  0.79508900  0.40265100  1.0
  N  N6  1  0.50000000  0.25341100  0.42168800  1.0
  N  N7  1  0.50000000  0.50000000  0.00000000  1.0
  N  N8  1  0.50000000  0.74658900  0.57831200  1.0
  N  N9  1  0.50000000  0.00000000  0.00000000  1.0

Get direct link