LaPr6Tc4C9

High-Entropy Materials HEA

MP-ID: mp-3294753 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

LaPr6Tc4C9

MP-ID

mp-3294753

Elements

Sites

Density

6.8441

g/cm³

Volume

360.16

Å³

Cell a

6.5493

Cell b

6.5493

Cell c

12.0239

α Angle

71.33

β Angle

71.33

γ Angle

48.22

Space Group

Point Group

Crystal System

Monoclinic

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
7.85	11.2602	4.9	(0,0,1)
15.00	5.9062	1.4	(1,1,1)
15.74	5.6301	1.6	(0,0,2)
15.83	5.5983	3.7	(1,1,0)
18.01	4.9266	5.6	(1,1,2)
21.09	4.2123	2.0	(1,0,-1)
22.37	3.9738	2.3	(1,0,2)
26.07	3.4183	1.9	(1,0,-2)
26.09	3.4158	13.4	(1,1,-2)
27.81	3.2075	19.0	(1,0,3)
27.92	3.1957	58.3	(2,1,1)
28.92	3.0877	20.2	(2,1,2)
30.07	2.9714	2.0	(2,2,1)
30.12	2.9671	17.7	(1,1,4)
30.27	2.9531	3.5	(2,2,2)
31.79	2.8151	17.3	(0,0,4)
31.97	2.7992	37.2	(2,2,0)
31.97	2.7991	74.2	(2,1,3)
32.35	2.7673	100.0	(1,0,-3)
32.44	2.7598	20.8	(1,2,-1)
32.44	2.7598	20.8	(2,1,-1)
32.51	2.7540	8.2	(2,2,3)
33.07	2.7090	2.1	(1,1,-3)
33.50	2.6753	90.7	(1,-1,0)

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Energy Properties

Formation Energy/atom

-0.34809

eV/atom

Energy/atom

-20.32570

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3257

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

1.8359

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

C · 0.450

Element Family

Metalloid-Nonmetal

Solute Fraction

0.550

Interstitial Fraction

0.450

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1922

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9119

J/mol·K

Ω Parameter

3.2990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.429%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6321

smaller = more stable mixing

VEC

3.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.897

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8600

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294753

Reference Citation

The crystal structure and related material properties of LaPr6Tc4C9 were obtained from the Materials Project database (MP-ID: mp-3294753, 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_LaPr6Tc4C9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54933734
_cell_length_b   6.54933799
_cell_length_c   12.02393838
_cell_angle_alpha   71.32985909
_cell_angle_beta   71.32985532
_cell_angle_gamma   48.21824725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPr6Tc4C9
_chemical_formula_sum   'La1 Pr6 Tc4 C9'
_cell_volume   360.16276799
_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  0.62965442  0.62965442  0.15539576  1.0
  Pr  Pr1  1  0.37324731  0.37324731  0.84207239  1.0
  Pr  Pr2  1  0.14511891  0.14511891  0.68403304  1.0
  Pr  Pr3  1  0.85488959  0.85488959  0.31682093  1.0
  Pr  Pr4  1  0.13792675  0.13792675  0.37931883  1.0
  Pr  Pr5  1  0.86192992  0.86192992  0.62138328  1.0
  Pr  Pr6  1  0.99976369  0.99976369  0.99980834  1.0
  Tc  Tc7  1  0.35672054  0.35672054  0.13984638  1.0
  Tc  Tc8  1  0.56772678  0.56772678  0.56953321  1.0
  Tc  Tc9  1  0.43178032  0.43178032  0.43107665  1.0
  Tc  Tc10  1  0.64285421  0.64285421  0.86002361  1.0
  C  C11  1  0.38060571  0.38060571  0.29054321  1.0
  C  C12  1  0.92448550  0.92448550  0.81722078  1.0
  C  C13  1  0.39470810  0.39470810  0.61156162  1.0
  C  C14  1  0.19356912  0.19356912  0.14230280  1.0
  C  C15  1  0.80655277  0.80655277  0.85810366  1.0
  C  C16  1  0.49894343  0.49894343  0.99896193  1.0
  C  C17  1  0.07562986  0.07562986  0.18306441  1.0
  C  C18  1  0.61905699  0.61905699  0.70965650  1.0
  C  C19  1  0.60483909  0.60483909  0.38927167  1.0

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