Be(Nb2Bi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203538 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Be(Nb2Bi)2

MP-ID

mp-3203538

Elements

Sites

Density

9.6016

g/cm³

Volume

276.23

Å³

Cell a

7.9174

Cell b

7.9174

Cell c

7.9174

α Angle

95.42

β Angle

95.42

γ Angle

144.21

Space Group

I4/mcm

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
11.75	7.5343	2.6	(0,0,1)
16.64	5.3276	11.3	(1,-1,1)
23.62	3.7672	4.0	(0,0,2)
23.62	3.7672	4.0	(2,-2,0)
26.17	3.4046	65.0	(1,0,1)
26.45	3.3695	5.3	(1,-1,2)
33.65	2.6638	34.5	(2,-2,2)
35.54	2.5259	100.0	(1,0,2)
35.75	2.5114	16.2	(0,0,3)
36.95	2.4330	43.3	(1,1,-1)
37.76	2.3826	5.8	(1,-1,3)
39.48	2.2824	61.1	(2,-1,2)
40.77	2.2132	3.1	(2,0,0)
43.30	2.0897	1.8	(2,-2,3)
43.30	2.0897	5.4	(3,-3,2)
44.32	2.0438	3.5	(1,1,1)
46.01	1.9725	2.1	(2,0,1)
46.52	1.9520	9.4	(1,0,3)
48.32	1.8836	8.1	(0,0,4)
49.75	1.8329	18.4	(2,-1,3)
50.83	1.7965	23.2	(3,-1,-3)
51.46	1.7759	1.1	(3,-3,3)
52.36	1.7475	3.0	(1,1,2)
52.36	1.7475	9.0	(4,-2,-1)

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Energy Properties

Formation Energy/atom

-0.16799

eV/atom

Energy/atom

-31.63639

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6364

eV/atom

Volume/atom

19.73

Å³

c/a Ratio

1.0000

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

Nb · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.4730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.229%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1927

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.518

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.727

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.571

Related Tasks

Related computation task IDs (1)

aaahagza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203538

Reference Citation

The crystal structure and related material properties of Be(Nb2Bi)2 were obtained from the Materials Project database (MP-ID: mp-3203538, 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_Be(Nb2Bi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91742739
_cell_length_b   7.91742747
_cell_length_c   7.91742750
_cell_angle_alpha   95.41869203
_cell_angle_beta   95.41868913
_cell_angle_gamma   144.20685950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be(Nb2Bi)2
_chemical_formula_sum   'Be2 Nb8 Bi4'
_cell_volume   276.22621854
_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
  Be  Be0  1  0.25000000  0.25000000  0.00000000  1.0
  Be  Be1  1  0.75000000  0.75000000  0.00000000  1.0
  Nb  Nb2  1  0.80763975  0.91985852  0.72749826  1.0
  Nb  Nb3  1  0.91985852  0.19236025  0.11221877  1.0
  Nb  Nb4  1  0.58014148  0.69236025  0.27250174  1.0
  Nb  Nb5  1  0.69236025  0.41985852  0.11221877  1.0
  Nb  Nb6  1  0.08014148  0.80763975  0.88778123  1.0
  Nb  Nb7  1  0.19236025  0.08014148  0.27250174  1.0
  Nb  Nb8  1  0.30763975  0.58014148  0.88778123  1.0
  Nb  Nb9  1  0.41985852  0.30763975  0.72749826  1.0
  Bi  Bi10  1  0.86074087  0.63925913  0.50000000  1.0
  Bi  Bi11  1  0.13925913  0.36074087  0.50000000  1.0
  Bi  Bi12  1  0.36074087  0.86074087  0.22148174  1.0
  Bi  Bi13  1  0.63925913  0.13925913  0.77851826  1.0

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