Ca2Ac3Pb4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296124 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Ca2Ac3Pb4

MP-ID

mp-3296124

Elements

Sites

Density

8.2413

g/cm³

Volume

640.72

Å³

Cell a

8.9257

Cell b

8.4056

Cell c

8.9954

α Angle

71.69

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
10.36	8.5400	3.1	(0,0,1)
11.09	7.9800	9.2	(0,1,0)
14.35	6.1705	9.8	(1,0,1)
14.89	5.9491	3.0	(1,1,0)
16.04	5.5260	27.1	(1,1,1)
19.89	4.4628	3.8	(2,0,0)
20.09	4.4200	42.6	(1,1,-1)
20.27	4.3807	3.9	(0,1,2)
22.48	3.9553	6.1	(2,0,1)
22.61	3.9326	12.8	(1,1,2)
22.83	3.8951	3.8	(2,1,0)
23.09	3.8519	3.8	(1,0,2)
23.61	3.7688	2.8	(2,1,1)
23.65	3.7626	2.6	(1,2,1)
24.44	3.6426	1.1	(1,2,0)
26.57	3.3550	43.7	(2,1,-1)
26.59	3.3522	3.0	(0,1,-2)
27.24	3.2733	57.8	(1,2,2)
27.49	3.2451	1.0	(0,2,-1)
28.44	3.1382	20.9	(1,1,-2)
28.55	3.1262	100.0	(2,1,2)
28.94	3.0853	38.2	(2,0,2)
29.28	3.0498	99.7	(1,2,-1)
29.39	3.0388	37.2	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.77535

eV/atom

Energy/atom

-50.23419

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-50.2342

eV/atom

Volume/atom

35.60

Å³

c/a Ratio

1.0078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.6753

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.5005

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6321

smaller = more stable mixing

VEC

2.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.843

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.599

Family

Pb-rich Multi-Component

Matrix Element

Pb · 0.444

Related Tasks

Related computation task IDs (1)

aaahfnya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296124

Reference Citation

The crystal structure and related material properties of Ca2Ac3Pb4 were obtained from the Materials Project database (MP-ID: mp-3296124, 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_Ca2Ac3Pb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92567622
_cell_length_b   8.40559687
_cell_length_c   8.99540799
_cell_angle_alpha   71.69032955
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ac3Pb4
_chemical_formula_sum   'Ca4 Ac6 Pb8'
_cell_volume   640.71838320
_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
  Ca  Ca0  1  0.00007357  0.99516815  0.00184825  1.0
  Ca  Ca1  1  0.16879751  0.75462702  0.74493755  1.0
  Ca  Ca2  1  0.66879751  0.74537298  0.25506245  1.0
  Ca  Ca3  1  0.50007357  0.50483185  0.99815175  1.0
  Ac  Ac4  1  0.31730432  0.06111306  0.31234958  1.0
  Ac  Ac5  1  0.18601554  0.57007724  0.30858748  1.0
  Ac  Ac6  1  0.81730432  0.43888694  0.68765042  1.0
  Ac  Ac7  1  0.32892104  0.25410502  0.74490045  1.0
  Ac  Ac8  1  0.68601554  0.92992276  0.69141252  1.0
  Ac  Ac9  1  0.82892104  0.24589498  0.25509955  1.0
  Pb  Pb10  1  0.87407509  0.63693644  0.98705296  1.0
  Pb  Pb11  1  0.96089535  0.83777397  0.42344371  1.0
  Pb  Pb12  1  0.12975071  0.37267101  0.00916079  1.0
  Pb  Pb13  1  0.53416686  0.35563013  0.41569432  1.0
  Pb  Pb14  1  0.37407509  0.86306356  0.01294704  1.0
  Pb  Pb15  1  0.46089535  0.66222603  0.57655629  1.0
  Pb  Pb16  1  0.03416686  0.14436987  0.58430568  1.0
  Pb  Pb17  1  0.62975071  0.12732899  0.99083921  1.0

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