Ca3Pr16HoPb16

High-Entropy Materials HEA

MP-ID: mp-3294430 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca3Pr16HoPb16

MP-ID

mp-3294430

Elements

Sites

Density

8.3685

g/cm³

Volume

1,161.77

Å³

Cell a

8.3393

Cell b

8.5495

Cell c

16.2950

α Angle

90.00

β Angle

90.00

γ Angle

90.33

Space Group

Point Group

Crystal System

Monoclinic

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
5.42	16.2950	5.2	(0,0,1)
10.35	8.5494	1.2	(0,1,0)
10.61	8.3391	1.1	(1,0,0)
11.69	7.5707	2.8	(0,1,1)
11.92	7.4235	2.5	(1,0,1)
15.02	5.8981	1.4	(0,1,2)
15.20	5.8277	1.4	(1,0,2)
15.77	5.6196	5.8	(1,-1,1)
15.85	5.5911	6.2	(1,1,1)
18.39	4.8245	9.3	(1,-1,2)
18.46	4.8064	11.6	(1,1,2)
20.78	4.2747	1.9	(0,2,0)
21.31	4.1696	4.5	(2,0,0)
21.82	4.0738	7.7	(0,0,4)
22.00	4.0394	4.2	(2,0,1)
22.10	4.0228	30.3	(1,-1,3)
22.16	4.0123	30.7	(1,1,3)
23.33	3.8130	3.0	(1,-2,0)
23.44	3.7952	1.8	(1,2,0)
23.50	3.7853	14.2	(0,2,2)
23.97	3.7118	10.9	(2,0,2)
25.80	3.4535	1.0	(1,-2,2)
26.12	3.4111	9.6	(2,-1,2)
26.22	3.3984	12.8	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.78110

eV/atom

Energy/atom

-40.36504

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.3650

eV/atom

Volume/atom

32.27

Å³

c/a Ratio

1.9540

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0250

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0274

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5422

J/mol·K

Ω Parameter

1.2779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6048

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7411

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294430

Reference Citation

The crystal structure and related material properties of Ca3Pr16HoPb16 were obtained from the Materials Project database (MP-ID: mp-3294430, 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_Ca3Pr16HoPb16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33926832
_cell_length_b   8.54954109
_cell_length_c   16.29502170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.33015736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pr16HoPb16
_chemical_formula_sum   'Ca3 Pr16 Ho1 Pb16'
_cell_volume   1161.76552447
_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
  Ca  Ca0  1  0.30598598  0.00135881  0.75000000  1.0
  Ca  Ca1  1  0.19362036  0.49962071  0.25000000  1.0
  Ca  Ca2  1  0.69391589  0.99662389  0.25000000  1.0
  Pr  Pr3  1  0.63814341  0.16083211  0.62167707  1.0
  Pr  Pr4  1  0.14031438  0.34009879  0.87801149  1.0
  Pr  Pr5  1  0.36309041  0.83706749  0.12089737  1.0
  Pr  Pr6  1  0.86323100  0.65875935  0.38029745  1.0
  Pr  Pr7  1  0.36309041  0.83706749  0.37910263  1.0
  Pr  Pr8  1  0.86323100  0.65875935  0.11970255  1.0
  Pr  Pr9  1  0.63814341  0.16083211  0.87832293  1.0
  Pr  Pr10  1  0.14031438  0.34009879  0.62198851  1.0
  Pr  Pr11  1  0.48654117  0.68340665  0.59765755  1.0
  Pr  Pr12  1  0.98866667  0.82146615  0.90314953  1.0
  Pr  Pr13  1  0.50939928  0.31337112  0.09438071  1.0
  Pr  Pr14  1  0.00977535  0.18222202  0.40458931  1.0
  Pr  Pr15  1  0.50939928  0.31337112  0.40561929  1.0
  Pr  Pr16  1  0.00977535  0.18222202  0.09541069  1.0
  Pr  Pr17  1  0.48654117  0.68340665  0.90234245  1.0
  Pr  Pr18  1  0.98866667  0.82146615  0.59685047  1.0
  Ho  Ho19  1  0.80729207  0.50147650  0.75000000  1.0
  Pb  Pb20  1  0.70624585  0.95784942  0.45996654  1.0
  Pb  Pb21  1  0.20696190  0.53767398  0.04125748  1.0
  Pb  Pb22  1  0.29467715  0.04280738  0.96068579  1.0
  Pb  Pb23  1  0.79475977  0.46476521  0.54566367  1.0
  Pb  Pb24  1  0.29467715  0.04280738  0.53931421  1.0
  Pb  Pb25  1  0.79475977  0.46476521  0.95433633  1.0
  Pb  Pb26  1  0.70624585  0.95784942  0.04003346  1.0
  Pb  Pb27  1  0.20696190  0.53767398  0.45874252  1.0
  Pb  Pb28  1  0.44759228  0.38822372  0.75000000  1.0
  Pb  Pb29  1  0.94129806  0.12229371  0.75000000  1.0
  Pb  Pb30  1  0.55869785  0.61070977  0.25000000  1.0
  Pb  Pb31  1  0.05806080  0.88712900  0.25000000  1.0
  Pb  Pb32  1  0.68215707  0.84653696  0.75000000  1.0
  Pb  Pb33  1  0.16831370  0.64857347  0.75000000  1.0
  Pb  Pb34  1  0.31943796  0.14384618  0.25000000  1.0
  Pb  Pb35  1  0.82001727  0.35296496  0.25000000  1.0

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