CaNiBN

High-Entropy Materials HEA

MP-ID: mp-1079500 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CaNiBN

MP-ID

mp-1079500

Elements

Sites

Density

4.3073

g/cm³

Volume

95.29

Å³

Cell a

3.5353

Cell b

3.5353

Cell c

7.6242

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.61	7.6242	83.3	(0,0,1)
23.33	3.8121	15.3	(0,0,2)
27.82	3.2073	7.4	(1,0,1)
34.60	2.5922	18.2	(1,0,2)
35.32	2.5414	47.3	(0,0,3)
37.88	2.3754	100.0	(1,1,1)
43.28	2.0905	68.0	(1,1,2)
47.71	1.9061	1.0	(0,0,4)
51.26	1.7822	1.9	(1,1,3)
51.71	1.7677	36.9	(2,0,0)
53.19	1.7220	7.3	(2,0,1)
54.71	1.6777	2.7	(1,0,4)
57.47	1.6037	5.6	(2,0,2)
59.73	1.5481	2.2	(2,1,1)
60.74	1.5248	1.8	(0,0,5)
61.14	1.5157	29.4	(1,1,4)
63.72	1.4604	5.6	(2,1,2)
64.18	1.4512	28.1	(2,0,3)
66.82	1.4002	1.1	(1,0,5)
72.63	1.3018	10.0	(1,1,5)
73.00	1.2961	1.2	(2,0,4)
74.70	1.2707	5.2	(0,0,6)
76.16	1.2499	10.3	(2,2,0)
77.36	1.2335	2.3	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.96543

eV/atom

Energy/atom

-6.66628

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.5760

eV/atom

Volume/atom

11.91

Å³

c/a Ratio

2.1566

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.2300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7231

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.836

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadavvf aaadokol aaadvzch aaaesnze aaafbiik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079500

Reference Citation

The crystal structure and related material properties of CaNiBN were obtained from the Materials Project database (MP-ID: mp-1079500, 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_CaNiBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53534500
_cell_length_b   3.53534500
_cell_length_c   7.62418200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBN
_chemical_formula_sum   'Ca2 Ni2 B2 N2'
_cell_volume   95.29209114
_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  0.00000000  0.50000000  0.34124100  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.65875900  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0
  B  B4  1  0.00000000  0.50000000  0.84595800  1.0
  B  B5  1  0.50000000  0.00000000  0.15404200  1.0
  N  N6  1  0.00000000  0.50000000  0.66343800  1.0
  N  N7  1  0.50000000  0.00000000  0.33656200  1.0

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