PrLuTcB6

High-Entropy Materials HEA

MP-ID: mp-3292454 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

PrLuTcB6

MP-ID

mp-3292454

Elements

Sites

Density

8.0097

g/cm³

Volume

397.00

Å³

Cell a

3.7104

Cell b

9.1778

Cell c

11.6584

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.27	7.2114	5.2	(0,1,1)
15.20	5.8292	1.1	(0,0,2)
20.80	4.2700	4.2	(0,2,1)
23.98	3.7104	100.0	(1,0,0)
24.69	3.6057	2.0	(0,2,2)
24.88	3.5785	5.5	(0,1,3)
27.03	3.2993	1.6	(1,1,1)
30.13	2.9656	34.5	(0,2,3)
30.20	2.9591	34.9	(0,3,1)
30.67	2.9146	24.7	(0,0,4)
31.95	2.8007	4.9	(1,2,1)
32.22	2.7779	25.4	(0,1,4)
33.07	2.7089	27.1	(0,3,2)
34.69	2.5858	2.3	(1,2,2)
34.83	2.5758	6.0	(1,1,3)
36.52	2.4603	3.0	(0,2,4)
37.41	2.4038	10.2	(0,3,3)
38.88	2.3166	42.7	(1,2,3)
38.93	2.3135	42.7	(1,3,1)
39.27	2.2945	2.3	(0,4,0)
39.31	2.2920	30.8	(1,0,4)
39.89	2.2599	2.2	(0,1,5)
40.05	2.2513	3.0	(0,4,1)
40.57	2.2237	33.2	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.69416

eV/atom

Energy/atom

-15.97489

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9749

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

3.1421

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3452

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfimw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292454

Reference Citation

The crystal structure and related material properties of PrLuTcB6 were obtained from the Materials Project database (MP-ID: mp-3292454, 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…

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Raw CIF Data

# generated using pymatgen
data_PrLuTcB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71037205
_cell_length_b   9.17782139
_cell_length_c   11.65836183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrLuTcB6
_chemical_formula_sum   'Pr4 Lu4 Tc4 B24'
_cell_volume   397.00373404
_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
  Pr  Pr0  1  0.00000000  0.32361604  0.41525399  1.0
  Pr  Pr1  1  0.00000000  0.67638396  0.58474601  1.0
  Pr  Pr2  1  0.00000000  0.82361604  0.08474601  1.0
  Pr  Pr3  1  0.00000000  0.17638396  0.91525399  1.0
  Lu  Lu4  1  0.00000000  0.94267143  0.36710199  1.0
  Lu  Lu5  1  0.00000000  0.05732857  0.63289801  1.0
  Lu  Lu6  1  0.00000000  0.44267143  0.13289801  1.0
  Lu  Lu7  1  0.00000000  0.55732857  0.86710199  1.0
  Tc  Tc8  1  0.00000000  0.64091420  0.31733648  1.0
  Tc  Tc9  1  0.00000000  0.35908580  0.68266352  1.0
  Tc  Tc10  1  0.00000000  0.14091420  0.18266352  1.0
  Tc  Tc11  1  0.00000000  0.85908580  0.81733648  1.0
  B  B12  1  0.50000000  0.55712861  0.42854625  1.0
  B  B13  1  0.50000000  0.44287139  0.57145375  1.0
  B  B14  1  0.50000000  0.05712861  0.07145375  1.0
  B  B15  1  0.50000000  0.94287139  0.92854625  1.0
  B  B16  1  0.50000000  0.75234369  0.41441594  1.0
  B  B17  1  0.50000000  0.24765631  0.58558406  1.0
  B  B18  1  0.50000000  0.25234369  0.08558406  1.0
  B  B19  1  0.50000000  0.74765631  0.91441594  1.0
  B  B20  1  0.50000000  0.79252566  0.26529841  1.0
  B  B21  1  0.50000000  0.20747434  0.73470159  1.0
  B  B22  1  0.50000000  0.29252566  0.23470159  1.0
  B  B23  1  0.50000000  0.70747434  0.76529841  1.0
  B  B24  1  0.50000000  0.62905610  0.18541313  1.0
  B  B25  1  0.50000000  0.37094390  0.81458687  1.0
  B  B26  1  0.50000000  0.12905610  0.31458687  1.0
  B  B27  1  0.50000000  0.87094390  0.68541313  1.0
  B  B28  1  0.50000000  0.98459109  0.21399023  1.0
  B  B29  1  0.50000000  0.01540891  0.78600977  1.0
  B  B30  1  0.50000000  0.48459109  0.28600977  1.0
  B  B31  1  0.50000000  0.51540891  0.71399023  1.0
  B  B32  1  0.50000000  0.59358674  0.02525760  1.0
  B  B33  1  0.50000000  0.40641326  0.97474240  1.0
  B  B34  1  0.50000000  0.09358674  0.47474240  1.0
  B  B35  1  0.50000000  0.90641326  0.52525760  1.0

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