AcLa2(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3248987 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

AcLa2(BN2)2

MP-ID

mp-3248987

Elements

Sites

Density

7.3103

g/cm³

Volume

132.31

Å³

Cell a

6.6422

Cell b

6.6422

Cell c

6.6422

α Angle

147.55

β Angle

121.47

γ Angle

68.54

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
15.86	5.5896	9.5	(1,0,0)
15.86	5.5896	9.5	(0,1,-1)
25.33	3.5159	13.0	(0,1,0)
25.33	3.5159	13.0	(1,0,-1)
27.47	3.2472	34.2	(1,-1,1)
27.99	3.1882	64.6	(2,1,-1)
32.21	2.7789	100.0	(2,0,-1)
32.63	2.7446	8.4	(2,2,-2)
37.71	2.3855	28.8	(1,-2,1)
37.71	2.3855	9.6	(0,1,-2)
42.57	2.1239	2.6	(2,-1,1)
43.16	2.0962	13.7	(3,1,-1)
43.30	2.0894	3.4	(2,2,-1)
43.30	2.0894	1.1	(2,2,-3)
48.15	1.8897	10.8	(2,3,-2)
48.15	1.8897	10.8	(3,2,-3)
48.88	1.8632	15.8	(3,0,0)
49.09	1.8557	11.6	(1,-1,-1)
49.84	1.8297	3.4	(3,3,-3)
51.64	1.7701	24.2	(3,-1,0)
51.92	1.7612	1.6	(2,-1,-1)
56.33	1.6333	5.3	(3,2,-1)
56.33	1.6333	16.0	(1,4,-3)
56.70	1.6236	6.8	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.51460

eV/atom

Energy/atom

-21.44068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4407

eV/atom

Volume/atom

14.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.1623

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.072%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8496

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.728

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248987

Reference Citation

The crystal structure and related material properties of AcLa2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3248987, 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_AcLa2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64222229
_cell_length_b   6.64222218
_cell_length_c   6.64222169
_cell_angle_alpha   147.55371674
_cell_angle_beta   121.46760986
_cell_angle_gamma   68.53632424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcLa2(BN2)2
_chemical_formula_sum   'Ac1 La2 B2 N4'
_cell_volume   132.30661230
_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
  Ac  Ac0  1  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.70022520  0.20022520  0.50000000  1.0
  La  La2  1  0.29977480  0.79977480  0.50000000  1.0
  B  B3  1  0.36082826  0.50000000  0.86082826  1.0
  B  B4  1  0.63917174  0.50000000  0.13917174  1.0
  N  N5  1  0.36892622  0.61841660  0.75050762  1.0
  N  N6  1  0.13209102  0.38158340  0.75050762  1.0
  N  N7  1  0.63107378  0.38158340  0.24949238  1.0
  N  N8  1  0.86790898  0.61841660  0.24949238  1.0

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