LaZr(Tc2P)4

High-Entropy Materials HEA

MP-ID: mp-3296596 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LaZr(Tc2P)4

MP-ID

mp-3296596

Elements

Sites

Density

8.8134

g/cm³

Volume

214.42

Å³

Cell a

7.3769

Cell b

7.3769

Cell c

3.9409

α Angle

90.00

β Angle

90.00

γ Angle

91.13

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
16.83	5.2676	10.3	(1,-1,0)
17.17	5.1645	13.2	(1,1,0)
24.13	3.6878	12.1	(2,0,0)
25.63	3.4758	3.6	(1,0,1)
26.81	3.3248	6.5	(2,-1,0)
28.28	3.1555	8.7	(1,-1,1)
28.49	3.1329	24.3	(1,1,1)
33.27	2.6927	1.2	(2,0,1)
34.04	2.6338	1.4	(2,-2,0)
34.74	2.5822	3.1	(2,2,0)
35.32	2.5412	100.0	(2,-1,1)
35.66	2.5177	98.4	(2,1,1)
38.36	2.3463	49.7	(3,-1,0)
38.84	2.3186	40.0	(3,1,0)
41.23	2.1898	50.1	(2,-2,1)
41.82	2.1599	49.5	(2,2,1)
43.38	2.0859	2.3	(3,0,1)
43.85	2.0645	6.3	(3,-2,0)
44.70	2.0272	9.1	(3,2,0)
44.96	2.0160	33.8	(3,-1,1)
45.38	1.9984	41.9	(3,1,1)
46.06	1.9704	58.6	(0,0,2)
49.38	1.8455	1.2	(1,-1,2)
49.43	1.8439	1.4	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.73043

eV/atom

Energy/atom

-21.88902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8890

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.5342

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.2410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.345%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3045

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.128

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296596

Reference Citation

The crystal structure and related material properties of LaZr(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3296596, 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_LaZr(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37694413
_cell_length_b   7.37694413
_cell_length_c   3.94085231
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.13300861
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr(Tc2P)4
_chemical_formula_sum   'La1 Zr1 Tc8 P4'
_cell_volume   214.41651341
_cell_formula_units_Z   1
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  0.00000000  0.50000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.00000000  1.0
  Tc  Tc2  1  0.34430353  0.08653492  0.00000000  1.0
  Tc  Tc3  1  0.57629821  0.16436871  0.50000000  1.0
  Tc  Tc4  1  0.42370179  0.83563129  0.50000000  1.0
  Tc  Tc5  1  0.65569647  0.91346508  0.00000000  1.0
  Tc  Tc6  1  0.16436871  0.57629821  0.50000000  1.0
  Tc  Tc7  1  0.83563129  0.42370179  0.50000000  1.0
  Tc  Tc8  1  0.08653492  0.34430353  0.00000000  1.0
  Tc  Tc9  1  0.91346508  0.65569647  0.00000000  1.0
  P  P10  1  0.77999902  0.22000098  0.00000000  1.0
  P  P11  1  0.70430065  0.70430065  0.50000000  1.0
  P  P12  1  0.29569935  0.29569935  0.50000000  1.0
  P  P13  1  0.22000098  0.77999902  0.00000000  1.0

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