LiBe
传统材料 TRAMP-ID: mp-1001825 · Space group: P2_1/m (#11)
Basic Information
Formula
LiBe
MP-ID
mp-1001825
Elements
2
Sites
4
Density
1.1880
g/cm³
Volume
44.60
ų
Cell a
3.7210
Å
Cell b
2.2588
Å
Cell c
5.4548
Å
α Angle
76.60
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.71 | 5.3062 | 64.5 | (0,0,1) |
| 29.32 | 3.0466 | 2.2 | (1,0,1) |
| 33.78 | 2.6531 | 2.1 | (0,0,2) |
| 40.64 | 2.2202 | 1.7 | (0,1,1) |
| 41.08 | 2.1972 | 4.9 | (0,1,0) |
| 41.82 | 2.1602 | 100.0 | (1,0,2) |
| 47.20 | 1.9257 | 1.2 | (0,1,2) |
| 47.70 | 1.9066 | 68.5 | (1,1,1) |
| 48.09 | 1.8920 | 17.2 | (1,1,0) |
| 48.37 | 1.8817 | 19.6 | (0,1,-1) |
| 48.96 | 1.8605 | 37.7 | (2,0,0) |
| 51.68 | 1.7687 | 6.4 | (0,0,3) |
| 52.09 | 1.7557 | 1.9 | (2,0,1) |
| 57.71 | 1.5974 | 6.5 | (1,0,3) |
| 58.96 | 1.5666 | 19.7 | (0,1,3) |
| 60.63 | 1.5272 | 8.1 | (0,1,-2) |
| 64.54 | 1.4438 | 3.1 | (1,1,3) |
| 65.77 | 1.4199 | 2.5 | (2,1,0) |
| 66.14 | 1.4129 | 9.0 | (1,1,-2) |
| 71.06 | 1.3266 | 5.3 | (0,0,4) |
| 71.28 | 1.3230 | 12.5 | (2,1,-1) |
| 73.94 | 1.2819 | 4.1 | (2,0,3) |
| 80.08 | 1.1983 | 16.2 | (2,1,3) |
| 81.55 | 1.1805 | 7.4 | (2,1,-2) |
Energy Properties
Formation Energy/atom
0.16696
eV/atom
Energy/atom
-2.65721
eV/atom
Energy above Hull
0.1670
eV/atom
Uncorrected Energy
-2.6572
eV/atom
Volume/atom
11.15
ų
c/a Ratio
1.4660
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.513
Family
Binary Alloy
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001825
Reference Citation
The crystal structure and related material properties of LiBe were obtained from the Materials Project database (MP-ID: mp-1001825, 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_LiBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72096700
_cell_length_b 2.25877800
_cell_length_c 5.45480548
_cell_angle_alpha 76.59505175
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe
_chemical_formula_sum 'Li2 Be2'
_cell_volume 44.59770308
_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
Li Li0 1 0.75000000 0.50955300 0.14958700 1.0
Li Li1 1 0.25000000 0.49044700 0.85041300 1.0
Be Be2 1 0.75000000 0.19328500 0.58372300 1.0
Be Be3 1 0.25000000 0.80671500 0.41627700 1.0
