La5Mo3(P3Ir4)4

高熵材料 HEA

MP-ID: mp-3295485 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

La5Mo3(P3Ir4)4

MP-ID

mp-3295485

Elements

Sites

Density

12.9068

g/cm³

Volume

569.89

Å³

Cell a

12.7751

Cell b

12.7751

Cell c

4.0321

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
13.86	6.3876	4.0	(2,-1,-1,0)
21.25	4.1816	8.9	(3,-1,-2,0)
26.14	3.4096	3.0	(2,-1,-1,1)
27.37	3.2584	1.6	(2,0,-2,1)
27.94	3.1938	18.9	(4,-2,-2,0)
29.10	3.0685	1.7	(4,-1,-3,0)
30.81	2.9025	16.1	(3,-1,-2,1)
35.36	2.5382	3.7	(5,-2,-3,0)
35.87	2.5036	100.0	(4,-2,-2,1)
36.81	2.4418	11.1	(4,-1,-3,1)
37.24	2.4143	7.3	(5,-1,-4,0)
39.51	2.2808	1.2	(4,0,-4,1)
40.78	2.2127	3.8	(5,0,-5,0)
42.46	2.1292	4.0	(6,-3,-3,0)
43.27	2.0908	3.0	(6,-2,-4,0)
43.70	2.0713	7.1	(5,-1,-4,1)
44.96	2.0160	21.0	(0,0,0,2)
45.66	1.9871	7.8	(6,-1,-5,0)
46.83	1.9398	14.1	(5,0,-5,1)
48.34	1.8828	2.9	(6,-3,-3,1)
49.43	1.8439	13.4	(6,0,-6,0)
50.16	1.8188	3.3	(7,-3,-4,0)
50.16	1.8188	6.5	(4,3,-7,0)
50.24	1.8160	1.9	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.98072

eV/atom

Energy/atom

-33.55612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.5561

eV/atom

Volume/atom

15.83

Å³

c/a Ratio

0.3156

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

1.0692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3779

smaller = more stable mixing

VEC

6.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295485

Reference Citation

The crystal structure and related material properties of La5Mo3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3295485, 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_La5Mo3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.77509742
_cell_length_b   12.77509733
_cell_length_c   4.03207224
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Mo3(P3Ir4)4
_chemical_formula_sum   'La5 Mo3 P12 Ir16'
_cell_volume   569.88519285
_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  0.18758702  0.18758702  0.50000000  1.0
  La  La1  1  0.81241298  0.00000000  0.50000000  1.0
  La  La2  1  0.00000000  0.81241298  0.50000000  1.0
  La  La3  1  0.33333300  0.66666700  0.00000000  1.0
  La  La4  1  0.66666700  0.33333300  0.00000000  1.0
  Mo  Mo5  1  0.54847679  0.54847679  0.00000000  1.0
  Mo  Mo6  1  0.45152321  0.00000000  0.00000000  1.0
  Mo  Mo7  1  0.00000000  0.45152321  0.00000000  1.0
  P  P8  1  0.82007884  0.82007884  0.00000000  1.0
  P  P9  1  0.17992116  0.00000000  0.00000000  1.0
  P  P10  1  0.00000000  0.17992116  0.00000000  1.0
  P  P11  1  0.16653976  0.48087049  0.50000000  1.0
  P  P12  1  0.51912951  0.68567027  0.50000000  1.0
  P  P13  1  0.31432973  0.83346024  0.50000000  1.0
  P  P14  1  0.68567027  0.51912951  0.50000000  1.0
  P  P15  1  0.83346024  0.31432973  0.50000000  1.0
  P  P16  1  0.48087049  0.16653976  0.50000000  1.0
  P  P17  1  0.36701476  0.36701476  0.00000000  1.0
  P  P18  1  0.63298524  0.00000000  0.00000000  1.0
  P  P19  1  1.00000000  0.63298524  0.00000000  1.0
  Ir  Ir20  1  0.71278136  0.71278136  0.50000000  1.0
  Ir  Ir21  1  0.28721864  0.00000000  0.50000000  1.0
  Ir  Ir22  1  0.00000000  0.28721864  0.50000000  1.0
  Ir  Ir23  1  0.17816805  0.37769656  0.00000000  1.0
  Ir  Ir24  1  0.62230344  0.80047149  0.00000000  1.0
  Ir  Ir25  1  0.19952851  0.82183195  0.00000000  1.0
  Ir  Ir26  1  0.80047149  0.62230344  0.00000000  1.0
  Ir  Ir27  1  0.82183195  0.19952851  0.00000000  1.0
  Ir  Ir28  1  0.37769656  0.17816805  0.00000000  1.0
  Ir  Ir29  1  0.35976507  0.49024284  0.50000000  1.0
  Ir  Ir30  1  0.50975716  0.86952223  0.50000000  1.0
  Ir  Ir31  1  0.13047777  0.64023493  0.50000000  1.0
  Ir  Ir32  1  0.86952223  0.50975716  0.50000000  1.0
  Ir  Ir33  1  0.64023493  0.13047777  0.50000000  1.0
  Ir  Ir34  1  0.49024284  0.35976507  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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