Lu5Tc6P12Ir13

高熵材料 HEA

MP-ID: mp-3293559 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Lu5Tc6P12Ir13

MP-ID

mp-3293559

Elements

Sites

Density

13.3951

g/cm³

Volume

537.19

Å³

Cell a

12.5355

Cell b

12.5355

Cell c

3.9474

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.14	10.8561	3.2	(1,0,-1,0)
16.33	5.4280	2.8	(2,0,-2,0)
21.66	4.1032	3.0	(3,-1,-2,0)
22.52	3.9474	1.8	(0,0,0,1)
26.69	3.3402	4.4	(2,-1,-1,1)
27.95	3.1925	1.5	(2,0,-2,1)
28.48	3.1339	20.5	(4,-2,-2,0)
29.67	3.0109	1.1	(4,-1,-3,0)
31.45	2.8447	11.3	(3,-1,-2,1)
33.60	2.6675	2.5	(3,0,-3,1)
36.06	2.4906	3.9	(5,-2,-3,0)
36.61	2.4544	100.0	(4,-2,-2,1)
37.57	2.3940	15.5	(4,-1,-3,1)
37.98	2.3690	10.2	(5,-1,-4,0)
40.33	2.2364	2.2	(4,0,-4,1)
41.59	2.1712	2.8	(5,0,-5,0)
42.94	2.1064	1.6	(5,-2,-3,1)
43.31	2.0893	2.7	(6,-3,-3,0)
44.14	2.0516	3.3	(6,-2,-4,0)
44.61	2.0313	2.6	(5,-1,-4,1)
44.61	2.0313	1.3	(5,-4,-1,1)
45.98	1.9737	20.4	(0,0,0,2)
46.58	1.9498	8.1	(6,-1,-5,0)
47.81	1.9024	7.1	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

-0.95871

eV/atom

Energy/atom

-32.48326

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.4833

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

0.3149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.361

Element Family

5d-TM

Solute Fraction

0.639

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3068

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8649

J/mol·K

Ω Parameter

2.0721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.551%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3191

smaller = more stable mixing

VEC

6.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.266

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9427

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293559

Reference Citation

The crystal structure and related material properties of Lu5Tc6P12Ir13 were obtained from the Materials Project database (MP-ID: mp-3293559, 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_Lu5Tc6P12Ir13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.53552584
_cell_length_b   12.53552599
_cell_length_c   3.94740519
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999699
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5Tc6P12Ir13
_chemical_formula_sum   'Lu5 Tc6 P12 Ir13'
_cell_volume   537.18944541
_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
  Lu  Lu0  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu1  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu2  1  0.99991329  0.81296729  0.00000000  1.0
  Lu  Lu3  1  0.18703271  0.18694501  0.00000000  1.0
  Lu  Lu4  1  0.81305499  0.00008671  0.00000000  1.0
  Tc  Tc5  1  0.98801740  0.44565317  0.50000000  1.0
  Tc  Tc6  1  0.55434683  0.54236423  0.50000000  1.0
  Tc  Tc7  1  0.45763577  0.01198260  0.50000000  1.0
  Tc  Tc8  1  0.61998343  0.79892905  0.50000000  1.0
  Tc  Tc9  1  0.20107095  0.82105338  0.50000000  1.0
  Tc  Tc10  1  0.17894662  0.38001657  0.50000000  1.0
  P  P11  1  0.00786828  0.64018031  0.50000000  1.0
  P  P12  1  0.35981969  0.36768897  0.50000000  1.0
  P  P13  1  0.63231103  0.99213172  0.50000000  1.0
  P  P14  1  0.52076941  0.69375998  0.00000000  1.0
  P  P15  1  0.30624002  0.82700843  0.00000000  1.0
  P  P16  1  0.17299157  0.47923059  0.00000000  1.0
  P  P17  1  0.48301906  0.16723116  0.00000000  1.0
  P  P18  1  0.68421310  0.51698094  0.00000000  1.0
  P  P19  1  0.83276884  0.31578690  0.00000000  1.0
  P  P20  1  0.00503582  0.18245433  0.50000000  1.0
  P  P21  1  0.81754567  0.82258049  0.50000000  1.0
  P  P22  1  0.17741951  0.99496418  0.50000000  1.0
  Ir  Ir23  1  0.50595068  0.87381230  0.00000000  1.0
  Ir  Ir24  1  0.12618770  0.63213938  0.00000000  1.0
  Ir  Ir25  1  0.36786062  0.49404932  0.00000000  1.0
  Ir  Ir26  1  0.49398990  0.35586566  0.00000000  1.0
  Ir  Ir27  1  0.86187676  0.50601010  0.00000000  1.0
  Ir  Ir28  1  0.64413434  0.13812324  0.00000000  1.0
  Ir  Ir29  1  0.99483897  0.28021619  0.00000000  1.0
  Ir  Ir30  1  0.71978381  0.71462378  0.00000000  1.0
  Ir  Ir31  1  0.28537622  0.00516103  0.00000000  1.0
  Ir  Ir32  1  0.37067645  0.18518403  0.50000000  1.0
  Ir  Ir33  1  0.81450758  0.62932355  0.50000000  1.0
  Ir  Ir34  1  0.81481597  0.18549242  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0

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