Ca3BiN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1013542 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3BiN

MP-ID

mp-1013542

Elements

Sites

Density

2.8468

g/cm³

Volume

200.20

Å³

Cell a

5.8500

Cell b

5.8500

Cell c

5.8500

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
15.15	5.8500	100.0	(1,0,0)
21.48	4.1366	51.3	(1,1,0)
26.39	3.3775	2.4	(1,1,1)
30.56	2.9250	42.4	(2,0,0)
34.28	2.6162	57.0	(2,1,0)
37.66	2.3883	25.5	(2,1,1)
43.77	2.0683	30.9	(2,2,0)
46.57	1.9500	30.8	(3,0,0)
49.26	1.8499	12.1	(3,1,0)
51.83	1.7638	2.0	(3,1,1)
54.32	1.6888	10.7	(2,2,2)
56.74	1.6225	13.9	(3,2,0)
59.09	1.5635	14.3	(3,2,1)
63.62	1.4625	4.9	(4,0,0)
65.82	1.4188	18.0	(3,2,2)
67.99	1.3789	7.2	(3,3,0)
70.12	1.3421	1.0	(3,3,1)
72.22	1.3081	13.4	(4,2,0)
74.30	1.2766	12.8	(4,2,1)
76.36	1.2472	3.5	(3,3,2)
80.42	1.1941	10.0	(4,2,2)
82.43	1.1700	6.2	(4,3,0)
84.44	1.1473	8.4	(4,3,1)

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Energy Properties

Formation Energy/atom

0.54831

eV/atom

Energy/atom

-17.20087

eV/atom

Energy above Hull

1.7526

eV/atom

Uncorrected Energy

-2.9100

eV/atom

Volume/atom

40.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0379

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

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

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8160

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-82.249

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Ca · 0.600

Related Tasks

Related computation task IDs (5)

aaadbuuc aaadoeqi aaadvvpu aaaeqflp aaafbcad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013542

Reference Citation

The crystal structure and related material properties of Ca3BiN were obtained from the Materials Project database (MP-ID: mp-1013542, 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_Ca3BiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85000000
_cell_length_b   5.85000000
_cell_length_c   5.85000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3BiN
_chemical_formula_sum   'Ca3 Bi1 N1'
_cell_volume   200.20162500
_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  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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