BeIn3
传统材料 TRAMP-ID: mp-984776 · Space group: I4/mmm (#139)
Basic Information
Formula
BeIn3
MP-ID
mp-984776
Elements
2
Sites
4
Density
6.3826
g/cm³
Volume
91.96
ų
Cell a
5.6589
Å
Cell b
5.6589
Å
Cell c
5.6589
Å
α Angle
134.09
°
β Angle
134.09
°
γ Angle
66.94
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 18.80 | 4.7205 | 10.7 | (1,1,-1) |
| 22.23 | 3.9984 | 28.9 | (1,0,-1) |
| 28.60 | 3.1210 | 7.8 | (1,-1,0) |
| 34.45 | 2.6034 | 100.0 | (2,0,-1) |
| 35.02 | 2.5624 | 9.2 | (2,1,-2) |
| 38.13 | 2.3603 | 18.8 | (2,2,-2) |
| 40.89 | 2.2069 | 30.8 | (1,-1,1) |
| 45.36 | 1.9992 | 4.4 | (2,0,-2) |
| 47.03 | 1.9321 | 7.9 | (2,-1,-1) |
| 48.35 | 1.8825 | 3.6 | (3,1,-2) |
| 52.73 | 1.7360 | 2.8 | (3,2,-3) |
| 54.91 | 1.6722 | 4.9 | (3,0,-2) |
| 57.14 | 1.6120 | 22.3 | (3,1,-3) |
| 59.21 | 1.5605 | 10.0 | (2,-2,0) |
| 62.71 | 1.4816 | 1.6 | (3,-1,-1) |
| 64.05 | 1.4537 | 1.5 | (2,-1,-2) |
| 66.55 | 1.4050 | 13.9 | (3,3,-4) |
| 67.06 | 1.3957 | 1.3 | (2,-2,1) |
| 68.81 | 1.3644 | 2.4 | (4,1,-3) |
| 70.34 | 1.3385 | 23.6 | (3,-1,-2) |
| 70.68 | 1.3328 | 1.1 | (3,0,-3) |
| 72.63 | 1.3017 | 10.7 | (4,0,-2) |
| 73.41 | 1.2898 | 1.0 | (4,3,-4) |
| 78.84 | 1.2140 | 1.7 | (3,-2,-1) |
Energy Properties
Formation Energy/atom
0.46113
eV/atom
Energy/atom
-2.54311
eV/atom
Energy above Hull
0.4611
eV/atom
Uncorrected Energy
-2.5431
eV/atom
Volume/atom
22.99
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
In · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984776
Reference Citation
The crystal structure and related material properties of BeIn3 were obtained from the Materials Project database (MP-ID: mp-984776, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_BeIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65893994
_cell_length_b 5.65893994
_cell_length_c 5.65893994
_cell_angle_alpha 134.09378474
_cell_angle_beta 134.09378474
_cell_angle_gamma 66.94156174
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeIn3
_chemical_formula_sum 'Be1 In3'
_cell_volume 91.95974183
_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 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.75000000 0.25000000 0.50000000 1.0
In In2 1 0.25000000 0.75000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
