Ce6In5Pd12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-641689 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce6In5Pd12

MP-ID

mp-641689

Elements

Sites

Density

9.2301

g/cm³

Volume

968.55

Å³

Cell a

8.2785

Cell b

8.2785

Cell c

16.3188

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
10.84	8.1594	1.5	(0,0,0,2)
12.35	7.1694	2.0	(1,0,-1,0)
21.78	4.0797	4.2	(0,0,0,4)
27.07	3.2940	7.3	(2,-1,-1,3)
30.77	2.9056	16.7	(2,-1,-1,4)
32.93	2.7198	1.2	(0,0,0,6)
33.06	2.7098	3.5	(3,-1,-2,0)
33.06	2.7098	1.7	(2,1,-3,0)
33.27	2.6929	4.7	(2,-2,0,4)
33.27	2.6929	9.4	(2,0,-2,4)
33.52	2.6732	28.6	(3,-1,-2,1)
35.01	2.5629	60.7	(2,-1,-1,5)
35.29	2.5430	2.3	(1,0,-1,6)
37.07	2.4255	17.6	(3,-1,-2,3)
37.64	2.3898	100.0	(3,0,-3,0)
39.65	2.2730	30.8	(2,-1,-1,6)
39.65	2.2730	15.4	(1,1,-2,6)
39.94	2.2572	3.5	(3,-2,-1,4)
39.94	2.2572	6.9	(3,-1,-2,4)
41.68	2.1667	12.5	(2,0,-2,6)
44.41	2.0399	2.9	(0,0,0,8)
44.61	2.0313	1.3	(2,-1,-1,7)
45.98	1.9738	7.2	(4,-1,-3,1)
46.27	1.9620	4.5	(1,0,-1,8)

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Energy Properties

Formation Energy/atom

-0.72689

eV/atom

Energy/atom

-5.57802

eV/atom

Energy above Hull

0.0180

eV/atom

Uncorrected Energy

-5.5780

eV/atom

Volume/atom

21.06

Å³

c/a Ratio

1.9712

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3316

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.522

Element Family

4d-TM

Solute Fraction

0.478

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0217

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4946

J/mol·K

Ω Parameter

0.2420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4511

smaller = more stable mixing

VEC

6.652

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9300

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfjhx aaacxzyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641689

Reference Citation

The crystal structure and related material properties of Ce6In5Pd12 were obtained from the Materials Project database (MP-ID: mp-641689, 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_Ce6In5Pd12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27848448
_cell_length_b   8.27848448
_cell_length_c   16.31880500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000381
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce6In5Pd12
_chemical_formula_sum   'Ce12 In10 Pd24'
_cell_volume   968.54687781
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.72301700  0.72301700  0.62215800  1.0
  Ce  Ce1  1  0.27698300  0.00000000  0.62215800  1.0
  Ce  Ce2  1  0.00000000  0.72301700  0.37784200  1.0
  Ce  Ce3  1  0.00000000  0.27698300  0.62215800  1.0
  Ce  Ce4  1  0.72301700  0.00000000  0.12215800  1.0
  Ce  Ce5  1  0.72301700  0.00000000  0.37784200  1.0
  Ce  Ce6  1  0.27698300  0.27698300  0.12215800  1.0
  Ce  Ce7  1  0.00000000  0.27698300  0.87784200  1.0
  Ce  Ce8  1  0.72301700  0.72301700  0.87784200  1.0
  Ce  Ce9  1  0.00000000  0.72301700  0.12215800  1.0
  Ce  Ce10  1  0.27698300  0.00000000  0.87784200  1.0
  Ce  Ce11  1  0.27698300  0.27698300  0.37784200  1.0
  In  In12  1  0.63169300  0.63169300  0.25000000  1.0
  In  In13  1  0.63169300  0.00000000  0.75000000  1.0
  In  In14  1  0.66666700  0.33333300  0.00000000  1.0
  In  In15  1  0.00000000  0.36830700  0.25000000  1.0
  In  In16  1  0.33333300  0.66666700  0.00000000  1.0
  In  In17  1  0.36830700  0.36830700  0.75000000  1.0
  In  In18  1  0.66666700  0.33333300  0.50000000  1.0
  In  In19  1  0.36830700  0.00000000  0.25000000  1.0
  In  In20  1  0.33333300  0.66666700  0.50000000  1.0
  In  In21  1  0.00000000  0.63169300  0.75000000  1.0
  Pd  Pd22  1  0.38340900  0.38340900  0.57100800  1.0
  Pd  Pd23  1  0.66666700  0.33333300  0.33325800  1.0
  Pd  Pd24  1  0.38340900  0.00000000  0.07100800  1.0
  Pd  Pd25  1  0.38340900  0.00000000  0.42899200  1.0
  Pd  Pd26  1  0.33333300  0.66666700  0.33325800  1.0
  Pd  Pd27  1  0.00000000  0.61659100  0.92899200  1.0
  Pd  Pd28  1  0.66666700  0.33333300  0.66674200  1.0
  Pd  Pd29  1  0.61659100  0.00000000  0.57100800  1.0
  Pd  Pd30  1  0.33333300  0.66666700  0.66674200  1.0
  Pd  Pd31  1  0.33333300  0.66666700  0.16674200  1.0
  Pd  Pd32  1  0.61659100  0.00000000  0.92899200  1.0
  Pd  Pd33  1  0.33333300  0.66666700  0.83325800  1.0
  Pd  Pd34  1  0.38340900  0.38340900  0.92899200  1.0
  Pd  Pd35  1  0.66666700  0.33333300  0.83325800  1.0
  Pd  Pd36  1  0.61659100  0.61659100  0.42899200  1.0
  Pd  Pd37  1  0.00000000  0.61659100  0.57100800  1.0
  Pd  Pd38  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd39  1  0.61659100  0.61659100  0.07100800  1.0
  Pd  Pd40  1  0.00000000  0.38340900  0.42899200  1.0
  Pd  Pd41  1  0.00000000  0.38340900  0.07100800  1.0
  Pd  Pd42  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd43  1  0.66666700  0.33333300  0.16674200  1.0
  Pd  Pd44  1  0.00000000  0.00000000  0.75000000  1.0
  Pd  Pd45  1  0.00000000  0.00000000  0.25000000  1.0

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