Be17Nb2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30441 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Be17Nb2

MP-ID

mp-30441

Elements

Sites

Density

3.3314

g/cm³

Volume

168.98

Å³

Cell a

5.5667

Cell b

5.5667

Cell c

5.5667

α Angle

83.05

β Angle

83.05

γ Angle

83.05

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
16.13	5.4936	67.9	(0,0,1)
16.13	5.4936	67.9	(0,1,0)
16.13	5.4935	67.9	(1,0,0)
21.61	4.1128	25.1	(1,1,0)
21.61	4.1128	25.1	(0,1,1)
21.61	4.1128	25.1	(1,0,1)
24.12	3.6905	100.0	(0,1,-1)
24.12	3.6905	100.0	(1,0,-1)
24.12	3.6905	100.0	(1,-1,0)
24.86	3.5817	94.2	(1,1,1)
29.15	3.0634	21.7	(1,1,-1)
29.15	3.0634	43.5	(1,-1,1)
32.60	2.7468	11.3	(0,0,2)
32.60	2.7468	11.3	(0,2,0)
32.60	2.7468	11.3	(2,0,0)
34.91	2.5703	48.5	(1,2,0)
34.91	2.5702	48.5	(2,1,0)
34.91	2.5702	48.5	(0,1,2)
34.91	2.5702	48.5	(0,2,1)
34.91	2.5702	48.5	(1,0,2)
34.91	2.5702	48.5	(2,0,1)
36.27	2.4765	18.3	(1,2,1)
36.27	2.4765	18.3	(1,1,2)
36.27	2.4765	18.3	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.19780

eV/atom

Energy/atom

-4.60689

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.6963

eV/atom

Volume/atom

8.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

140.051

GPa

G_VRH

150.117

GPa

Young's Modulus E

331.801

GPa

Poisson Ratio ν

0.105

Pugh Ratio K/G

0.933

Vickers Hardness Est.

37.692

GPa

Ductility

Ductile

Anisotropy

0.022

Lame λ

39.973

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.895

Element Family

N/A

Solute Fraction

0.105

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.690

Family

Binary Alloy

Matrix Element

Be · 0.895

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0220

Homogeneous Poisson ν

0.1050

Debye Temperature

1,054.7

Sound Velocity

7,341.8

m/s

Homogeneity

0.1050

Related Tasks

Related computation task IDs (5)

aaadmywp aaadrdzl aaaekyeg aaaeueeq aaafsdlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30441

Reference Citation

The crystal structure and related material properties of Be17Nb2 were obtained from the Materials Project database (MP-ID: mp-30441, 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_Be17Nb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56668730
_cell_length_b   5.56670410
_cell_length_c   5.56670310
_cell_angle_alpha   83.05184098
_cell_angle_beta   83.05187013
_cell_angle_gamma   83.05139718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be17Nb2
_chemical_formula_sum   'Be17 Nb2'
_cell_volume   168.98435602
_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  0.40119066  0.40119066  0.40119066  1.0
  Be  Be1  1  0.59880934  0.59880934  0.59880934  1.0
  Be  Be2  1  0.50000000  0.50000000  -0.00000000  1.0
  Be  Be3  1  0.00000000  0.50000000  0.50000000  1.0
  Be  Be4  1  0.50000000  -0.00000000  0.50000000  1.0
  Be  Be5  1  0.79467995  0.50000000  0.20532005  1.0
  Be  Be6  1  0.20532005  0.79467995  0.50000000  1.0
  Be  Be7  1  0.50000000  0.20532005  0.79467995  1.0
  Be  Be8  1  0.20532005  0.50000000  0.79467995  1.0
  Be  Be9  1  0.79467995  0.20532005  0.50000000  1.0
  Be  Be10  1  0.50000000  0.79467995  0.20532005  1.0
  Be  Be11  1  0.15287788  0.66082133  0.15287788  1.0
  Be  Be12  1  0.15287788  0.15287788  0.66082133  1.0
  Be  Be13  1  0.66082133  0.15287788  0.15287788  1.0
  Be  Be14  1  0.33917867  0.84712212  0.84712212  1.0
  Be  Be15  1  0.84712212  0.33917867  0.84712212  1.0
  Be  Be16  1  0.84712212  0.84712212  0.33917867  1.0
  Nb  Nb17  1  0.16039151  0.16039151  0.16039151  1.0
  Nb  Nb18  1  0.83960849  0.83960849  0.83960849  1.0

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