LaNd2(BN2)2

高熵材料 HEA

MP-ID: mp-3250462 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

LaNd2(BN2)2

MP-ID

mp-3250462

Elements

Sites

Density

6.8207

g/cm³

Volume

122.95

Å³

Cell a

6.5230

Cell b

6.5230

Cell c

6.5230

α Angle

148.10

β Angle

121.89

γ Angle

67.84

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
16.21	5.4681	2.7	(0,1,-1)
16.38	5.4131	5.1	(1,1,-1)
26.18	3.4034	16.5	(0,1,0)
28.17	3.1679	34.5	(1,-1,1)
28.46	3.1357	64.0	(1,2,-2)
28.61	3.1202	10.1	(1,-1,0)
32.76	2.7341	4.0	(0,2,-2)
33.10	2.7065	6.5	(2,2,-2)
33.14	2.7033	100.0	(2,0,-1)
38.84	2.3188	23.3	(1,-2,1)
38.84	2.3188	7.8	(0,1,-2)
44.00	2.0578	12.1	(1,3,-3)
44.21	2.0489	4.0	(2,3,-3)
45.75	1.9833	2.0	(0,3,-2)
45.75	1.9833	2.0	(2,1,0)
49.16	1.8534	22.7	(2,3,-2)
50.04	1.8227	15.5	(0,3,-3)
50.13	1.8197	1.4	(2,-2,1)
50.13	1.8197	1.4	(1,-1,2)
50.59	1.8044	2.5	(3,3,-3)
50.94	1.7926	11.9	(1,-1,-1)
53.10	1.7248	5.8	(1,-3,2)
53.10	1.7248	5.8	(3,-1,0)
53.10	1.7248	11.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.54748

eV/atom

Energy/atom

-17.07953

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0795

eV/atom

Volume/atom

13.66

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

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

0.1166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.325%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8385

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-88.155

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250462

Reference Citation

The crystal structure and related material properties of LaNd2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3250462, 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_LaNd2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52300910
_cell_length_b   6.52300964
_cell_length_c   6.52300890
_cell_angle_alpha   148.09896590
_cell_angle_beta   121.89089506
_cell_angle_gamma   67.83559558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNd2(BN2)2
_chemical_formula_sum   'La1 Nd2 B2 N4'
_cell_volume   122.95383284
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.70105514  0.20105514  0.50000000  1.0
  Nd  Nd2  1  0.29894486  0.79894486  0.50000000  1.0
  B  B3  1  0.35869360  0.50000000  0.85869360  1.0
  B  B4  1  0.64130640  0.50000000  0.14130640  1.0
  N  N5  1  0.36590701  0.61950415  0.74640386  1.0
  N  N6  1  0.87310030  0.61950415  0.25359614  1.0
  N  N7  1  0.12689970  0.38049585  0.74640386  1.0
  N  N8  1  0.63409299  0.38049585  0.25359614  1.0

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