BeNi3

Traditional Materials TRA

MP-ID: mp-984717 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BeNi3

MP-ID

mp-984717

Elements

Sites

Density

7.6907

g/cm³

Volume

39.96

Å³

Cell a

3.4189

Cell b

3.4189

Cell c

3.4189

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 8)

2θ	d (Å)	I	hkl
26.06	3.4189	30.9	(1,0,0)
37.19	2.4176	24.3	(1,1,0)
45.98	1.9739	100.0	(1,1,1)
53.61	1.7095	46.1	(2,0,0)
60.56	1.5290	10.7	(2,1,0)
67.05	1.3958	7.6	(2,1,1)
79.25	1.2088	26.7	(2,2,0)
85.13	1.1397	4.6	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.16123

eV/atom

Energy/atom

-5.43119

eV/atom

Energy above Hull

0.0729

eV/atom

Uncorrected Energy

-5.4312

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2090

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.838

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadotsk aaadulew aaadybps aaaetrgq aaafxcno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984717

Reference Citation

The crystal structure and related material properties of BeNi3 were obtained from the Materials Project database (MP-ID: mp-984717, 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_BeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41893600
_cell_length_b   3.41893600
_cell_length_c   3.41893600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi3
_chemical_formula_sum   'Be1 Ni3'
_cell_volume   39.96436471
_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
  Be  Be0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0

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