Be2Zn
Traditional Materials TRAMP-ID: mp-1009830 · Space group: Fmmm (#69)
Basic Information
Formula
Be2Zn
MP-ID
mp-1009830
Elements
2
Sites
3
Density
4.3492
g/cm³
Volume
31.86
ų
Cell a
6.2473
Å
Cell b
6.0106
Å
Cell c
2.4800
Å
α Angle
83.74
°
β Angle
73.02
°
γ Angle
23.24
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.08 | 5.8739 | 100.0 | (1,1,0) |
| 30.44 | 2.9370 | 22.5 | (2,2,0) |
| 42.03 | 2.1498 | 34.9 | (1,0,0) |
| 42.49 | 2.1274 | 13.3 | (1,0,1) |
| 45.34 | 2.0003 | 13.2 | (2,1,1) |
| 46.37 | 1.9580 | 10.0 | (3,3,0) |
| 47.63 | 1.9092 | 37.5 | (2,1,0) |
| 53.16 | 1.7229 | 9.0 | (3,2,1) |
| 57.58 | 1.6007 | 11.9 | (3,2,0) |
| 63.33 | 1.4685 | 2.1 | (4,4,0) |
| 64.70 | 1.4407 | 7.0 | (4,3,1) |
| 70.77 | 1.3314 | 7.6 | (4,3,0) |
| 74.44 | 1.2746 | 2.3 | (0,1,1) |
| 76.47 | 1.2456 | 2.5 | (1,0,-1) |
| 77.43 | 1.2325 | 5.1 | (2,0,1) |
| 79.27 | 1.2085 | 2.0 | (5,4,1) |
| 81.45 | 1.1816 | 7.3 | (3,1,1) |
| 82.02 | 1.1748 | 1.3 | (5,5,0) |
| 82.50 | 1.1692 | 2.3 | (2,1,-1) |
| 86.92 | 1.1208 | 1.5 | (5,4,0) |
| 86.92 | 1.1208 | 4.5 | (4,4,-1) |
| 89.38 | 1.0962 | 3.1 | (4,2,1) |
| 89.67 | 1.0934 | 2.9 | (1,-1,0) |
Energy Properties
Formation Energy/atom
0.27821
eV/atom
Energy/atom
-2.63465
eV/atom
Energy above Hull
0.2782
eV/atom
Uncorrected Energy
-2.6346
eV/atom
Volume/atom
10.62
ų
c/a Ratio
0.3970
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.517
Family
Binary Alloy
Matrix Element
Be · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009830
Reference Citation
The crystal structure and related material properties of Be2Zn were obtained from the Materials Project database (MP-ID: mp-1009830, 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_Be2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24733406
_cell_length_b 6.01063482
_cell_length_c 2.48002510
_cell_angle_alpha 83.74338986
_cell_angle_beta 73.01502685
_cell_angle_gamma 23.24158329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2Zn
_chemical_formula_sum 'Be2 Zn1'
_cell_volume 31.85525398
_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 0.82377800 0.82377800 0.17622200 1.0
Be Be1 1 0.17622200 0.17622200 0.82377800 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
