Li3Er
Traditional Materials TRAMP-ID: mp-977195 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Li3Er
MP-ID
mp-977195
Elements
2
Sites
8
Density
3.4056
g/cm³
Volume
183.41
ų
Cell a
6.4776
Å
Cell b
6.4776
Å
Cell c
5.0475
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 15.80 | 5.6098 | 40.1 | (1,0,-1,0) |
| 23.71 | 3.7522 | 100.0 | (1,0,-1,1) |
| 27.54 | 3.2388 | 45.7 | (2,-1,-1,0) |
| 31.91 | 2.8049 | 9.9 | (2,0,-2,0) |
| 35.57 | 2.5237 | 9.9 | (0,0,0,2) |
| 36.65 | 2.4518 | 40.8 | (2,0,-2,1) |
| 39.14 | 2.3016 | 8.6 | (1,0,-1,2) |
| 42.64 | 2.1203 | 7.7 | (3,-1,-2,0) |
| 45.57 | 1.9907 | 23.5 | (2,-1,-1,2) |
| 46.45 | 1.9548 | 32.5 | (3,-1,-2,1) |
| 48.52 | 1.8761 | 6.2 | (2,0,-2,2) |
| 48.70 | 1.8699 | 3.2 | (3,-3,0,0) |
| 48.70 | 1.8699 | 6.4 | (3,0,-3,0) |
| 56.70 | 1.6234 | 6.7 | (3,-1,-2,2) |
| 56.86 | 1.6194 | 5.1 | (4,-2,-2,0) |
| 56.86 | 1.6194 | 2.5 | (2,2,-4,0) |
| 57.16 | 1.6116 | 9.1 | (1,0,-1,3) |
| 59.40 | 1.5559 | 2.6 | (4,-1,-3,0) |
| 61.74 | 1.5025 | 3.2 | (3,-3,0,2) |
| 61.74 | 1.5025 | 6.3 | (3,0,-3,2) |
| 62.46 | 1.4868 | 4.7 | (4,-3,-1,1) |
| 62.46 | 1.4868 | 9.5 | (4,-1,-3,1) |
| 64.59 | 1.4428 | 7.9 | (2,0,-2,3) |
| 66.69 | 1.4024 | 1.2 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.21250
eV/atom
Energy/atom
-10.05889
eV/atom
Energy above Hull
0.2125
eV/atom
Uncorrected Energy
-2.3611
eV/atom
Volume/atom
22.93
ų
c/a Ratio
0.7792
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3307
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.500
Family
Binary Alloy
Matrix Element
Li · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977195
Reference Citation
The crystal structure and related material properties of Li3Er were obtained from the Materials Project database (MP-ID: mp-977195, 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_Li3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47759850
_cell_length_b 6.47759850
_cell_length_c 5.04748000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Er
_chemical_formula_sum 'Li6 Er2'
_cell_volume 183.41433159
_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 0.15235000 0.30470000 0.25000000 1.0
Li Li1 1 0.69530000 0.84765000 0.25000000 1.0
Li Li2 1 0.15235000 0.84765000 0.25000000 1.0
Li Li3 1 0.84765000 0.69530000 0.75000000 1.0
Li Li4 1 0.30470000 0.15235000 0.75000000 1.0
Li Li5 1 0.84765000 0.15235000 0.75000000 1.0
Er Er6 1 0.33333300 0.66666700 0.75000000 1.0
Er Er7 1 0.66666700 0.33333300 0.25000000 1.0
