Ca6Pb2SeN

High-Entropy Materials HEA

MP-ID: mp-989582 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca6Pb2SeN

MP-ID

mp-989582

Elements

Sites

Density

4.4065

g/cm³

Volume

281.82

Å³

Cell a

7.3591

Cell b

7.3591

Cell c

7.3591

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

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
14.74	6.0087	1.3	(1,1,1)
17.04	5.2037	29.0	(1,1,0)
24.19	3.6796	100.0	(2,1,1)
28.44	3.1379	4.3	(2,2,1)
29.74	3.0044	72.0	(2,2,2)
34.47	2.6019	64.4	(2,2,0)
37.67	2.3876	4.8	(3,2,2)
38.69	2.3272	19.8	(3,2,1)
42.56	2.1244	44.8	(3,3,2)
45.28	2.0029	1.7	(3,3,3)
49.55	1.8398	43.8	(4,2,2)
52.78	1.7346	11.2	(4,3,3)
55.87	1.6456	23.3	(4,3,1)
58.86	1.5690	28.7	(4,4,2)
61.75	1.5022	14.5	(4,4,4)
64.57	1.4432	4.4	(5,3,2)
67.33	1.3908	26.0	(5,4,3)
69.36	1.3549	2.5	(5,4,4)
72.68	1.3009	6.5	(4,4,0)
74.65	1.2715	1.6	(5,5,3)
75.30	1.2621	7.2	(5,5,4)
77.89	1.2265	12.3	(6,3,3)
80.45	1.1938	11.0	(6,4,4)
82.99	1.1636	18.1	(6,4,2)

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Energy Properties

Formation Energy/atom

-0.95779

eV/atom

Energy/atom

-4.08710

eV/atom

Energy above Hull

0.0271

eV/atom

Uncorrected Energy

-4.0510

eV/atom

Volume/atom

28.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0279

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.1499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7871

smaller = more stable mixing

VEC

2.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaaceimv aaadeeyf aaadufka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989582

Reference Citation

The crystal structure and related material properties of Ca6Pb2SeN were obtained from the Materials Project database (MP-ID: mp-989582, 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_Ca6Pb2SeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35913180
_cell_length_b   7.35913180
_cell_length_c   7.35913180
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Pb2SeN
_chemical_formula_sum   'Ca6 Pb2 Se1 N1'
_cell_volume   281.81541546
_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  0.26923000  0.73077000  0.73077000  1.0
  Ca  Ca1  1  0.26923000  0.73077000  0.26923000  1.0
  Ca  Ca2  1  0.73077000  0.26923000  0.73077000  1.0
  Ca  Ca3  1  0.73077000  0.73077000  0.26923000  1.0
  Ca  Ca4  1  0.26923000  0.26923000  0.73077000  1.0
  Ca  Ca5  1  0.73077000  0.26923000  0.26923000  1.0
  Pb  Pb6  1  0.25000000  0.25000000  0.25000000  1.0
  Pb  Pb7  1  0.75000000  0.75000000  0.75000000  1.0
  Se  Se8  1  0.00000000  0.00000000  0.00000000  1.0
  N  N9  1  0.50000000  0.50000000  0.50000000  1.0

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