Basic Information
Formula
ZrBe5
MP-ID
mp-11283
Elements
2
Sites
6
Density
3.6178
g/cm³
Volume
62.55
ų
Cell a
4.5670
Å
Cell b
4.5670
Å
Cell c
3.4630
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.48 | 3.9551 | 100.0 | (1,0,-1,0) |
| 22.48 | 3.9551 | 50.0 | (1,-1,0,0) |
| 25.73 | 3.4630 | 42.7 | (0,0,0,1) |
| 34.42 | 2.6055 | 91.2 | (1,0,-1,1) |
| 34.42 | 2.6055 | 45.6 | (1,-1,0,1) |
| 39.46 | 2.2835 | 35.1 | (1,1,-2,0) |
| 39.46 | 2.2835 | 17.5 | (2,-1,-1,0) |
| 45.89 | 1.9776 | 12.6 | (0,2,-2,0) |
| 45.89 | 1.9776 | 12.6 | (2,0,-2,0) |
| 45.89 | 1.9776 | 12.6 | (2,-2,0,0) |
| 47.71 | 1.9064 | 49.9 | (1,1,-2,1) |
| 47.71 | 1.9064 | 25.0 | (2,-1,-1,1) |
| 52.88 | 1.7315 | 11.1 | (0,0,0,2) |
| 53.35 | 1.7173 | 7.1 | (0,2,-2,1) |
| 53.35 | 1.7173 | 7.1 | (2,0,-2,1) |
| 53.35 | 1.7173 | 7.1 | (2,-2,0,1) |
| 58.16 | 1.5862 | 22.1 | (1,0,-1,2) |
| 62.09 | 1.4949 | 6.0 | (2,1,-3,0) |
| 62.09 | 1.4949 | 3.0 | (1,-3,2,0) |
| 62.09 | 1.4949 | 6.0 | (3,-1,-2,0) |
| 62.09 | 1.4949 | 3.0 | (3,-2,-1,0) |
| 67.94 | 1.3797 | 13.4 | (1,1,-2,2) |
| 67.94 | 1.3797 | 6.7 | (2,-1,-1,2) |
| 68.35 | 1.3725 | 5.8 | (1,2,-3,1) |
Energy Properties
Formation Energy/atom
-0.24109
eV/atom
Energy/atom
-4.78189
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.6699
eV/atom
Volume/atom
10.43
ų
c/a Ratio
0.7583
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
126.390
GPa
GVRH
114.539
GPa
Young's Modulus E
263.899
GPa
Poisson Ratio ν
0.152
Pugh Ratio K/G
1.103
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.457
Lame λ
50.031
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Binary Alloy
Matrix Element
Be · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11283
Reference Citation
The crystal structure and related material properties of ZrBe5 were obtained from the Materials Project database (MP-ID: mp-11283, 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_ZrBe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56700518
_cell_length_b 4.56700567
_cell_length_c 3.46302165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBe5
_chemical_formula_sum 'Zr1 Be5'
_cell_volume 62.55311955
_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
Zr Zr0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Be Be1 1 0.33333300 0.66666700 0.00000000 1.0
Be Be2 1 0.66666700 0.33333300 -0.00000000 1.0
Be Be3 1 0.50000000 -0.00000000 0.50000000 1.0
Be Be4 1 0.50000000 0.50000000 0.50000000 1.0
Be Be5 1 -0.00000000 0.50000000 0.50000000 1.0
