LiHo2(P3Pd10)2

高熵材料 HEA

MP-ID: mp-3294999 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiHo2(P3Pd10)2

MP-ID

mp-3294999

Elements

Sites

Density

9.9292

g/cm³

Volume

443.35

Å³

Cell a

8.5590

Cell b

8.5590

Cell c

8.5590

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
12.67	6.9884	3.3	(1,1,1)
14.64	6.0521	9.5	(1,1,0)
20.76	4.2795	1.3	(2,1,1)
29.52	3.0261	2.1	(2,2,0)
32.24	2.7769	3.8	(3,2,2)
33.10	2.7066	30.9	(3,1,2)
33.10	2.7066	30.9	(2,1,-1)
36.36	2.4708	34.6	(3,3,2)
38.65	2.3295	100.0	(3,1,3)
38.65	2.3295	17.3	(3,2,0)
42.24	2.1397	39.1	(4,2,2)
44.27	2.0460	9.3	(3,2,4)
44.27	2.0460	46.6	(3,1,-1)
44.93	2.0174	7.7	(4,3,3)
47.51	1.9139	1.7	(4,3,1)
49.98	1.8248	29.5	(4,4,2)
61.26	1.5130	4.3	(4,0,4)
61.26	1.5130	2.2	(4,4,0)
63.36	1.4679	10.9	(5,1,4)
63.36	1.4679	8.7	(1,1,-4)
65.43	1.4265	7.8	(3,3,6)
65.43	1.4265	28.2	(5,3,0)
66.95	1.3977	7.2	(6,3,4)
66.95	1.3977	7.2	(5,0,0)

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Energy Properties

Formation Energy/atom

-0.71097

eV/atom

Energy/atom

-20.75824

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7582

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

0.9781

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3223

smaller = more stable mixing

VEC

8.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.967

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294999

Reference Citation

The crystal structure and related material properties of LiHo2(P3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3294999, 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_LiHo2(P3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55897799
_cell_length_b   8.55897791
_cell_length_c   8.55897825
_cell_angle_alpha   59.99999869
_cell_angle_beta   59.99999897
_cell_angle_gamma   60.00000121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo2(P3Pd10)2
_chemical_formula_sum   'Li1 Ho2 P6 Pd20'
_cell_volume   443.35410761
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.25000000  0.25000000  0.25000000  1.0
  Ho  Ho2  1  0.75000000  0.75000000  0.75000000  1.0
  P  P3  1  0.73979026  0.26020974  0.26020974  1.0
  P  P4  1  0.26020974  0.73979026  0.73979026  1.0
  P  P5  1  0.26020974  0.73979026  0.26020974  1.0
  P  P6  1  0.73979026  0.26020974  0.73979026  1.0
  P  P7  1  0.26020974  0.26020974  0.73979026  1.0
  P  P8  1  0.73979026  0.73979026  0.26020974  1.0
  Pd  Pd9  1  0.38449594  0.38449594  0.38449594  1.0
  Pd  Pd10  1  0.61550406  0.61550406  0.61550406  1.0
  Pd  Pd11  1  0.38449594  0.38449594  0.84651317  1.0
  Pd  Pd12  1  0.38449594  0.84651317  0.38449594  1.0
  Pd  Pd13  1  0.61550406  0.61550406  0.15348683  1.0
  Pd  Pd14  1  0.61550406  0.15348683  0.61550406  1.0
  Pd  Pd15  1  0.84651317  0.38449594  0.38449594  1.0
  Pd  Pd16  1  0.15348683  0.61550406  0.61550406  1.0
  Pd  Pd17  1  0.34493569  0.00000000  1.00000000  1.0
  Pd  Pd18  1  0.65506431  1.00000000  0.00000000  1.0
  Pd  Pd19  1  0.00000000  0.34493569  0.65506431  1.0
  Pd  Pd20  1  0.00000000  0.65506431  0.34493569  1.0
  Pd  Pd21  1  0.00000000  0.34493569  1.00000000  1.0
  Pd  Pd22  1  0.65506431  1.00000000  0.34493569  1.0
  Pd  Pd23  1  0.00000000  0.65506431  0.00000000  1.0
  Pd  Pd24  1  0.34493569  0.00000000  0.65506431  1.0
  Pd  Pd25  1  0.00000000  0.00000000  0.34493569  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.65506431  1.0
  Pd  Pd27  1  0.65506431  0.34493569  0.00000000  1.0
  Pd  Pd28  1  0.34493569  0.65506431  0.00000000  1.0

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