ErSb3
Traditional Materials TRAMP-ID: mp-1184274 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ErSb3
MP-ID
mp-1184274
Elements
2
Sites
8
Density
8.1570
g/cm³
Volume
216.82
ų
Cell a
6.5182
Å
Cell b
6.5182
Å
Cell c
5.8927
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.70 | 5.6450 | 2.9 | (1,0,-1,0) |
| 21.80 | 4.0763 | 1.1 | (1,0,-1,1) |
| 30.34 | 2.9463 | 33.6 | (0,0,0,2) |
| 31.70 | 2.8225 | 22.2 | (2,0,-2,0) |
| 35.26 | 2.5455 | 100.0 | (2,0,-2,1) |
| 44.45 | 2.0382 | 17.4 | (2,0,-2,2) |
| 45.20 | 2.0061 | 1.9 | (3,-1,-2,1) |
| 56.47 | 1.6296 | 16.6 | (4,-2,-2,0) |
| 57.13 | 1.6122 | 24.5 | (2,0,-2,3) |
| 63.11 | 1.4732 | 4.1 | (0,0,0,4) |
| 65.45 | 1.4260 | 21.1 | (4,-2,-2,2) |
| 66.22 | 1.4112 | 2.5 | (4,0,-4,0) |
| 68.35 | 1.3724 | 13.8 | (4,0,-4,1) |
| 72.36 | 1.3060 | 4.0 | (2,0,-2,4) |
| 74.56 | 1.2728 | 3.6 | (4,0,-4,2) |
| 84.54 | 1.1461 | 7.9 | (4,0,-4,3) |
| 89.73 | 1.0928 | 9.4 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
-0.56914
eV/atom
Energy/atom
-28.33023
eV/atom
Energy above Hull
0.0864
eV/atom
Uncorrected Energy
-4.5993
eV/atom
Volume/atom
27.10
ų
c/a Ratio
0.9040
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
Sb · 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
0.584
Family
Binary Alloy
Matrix Element
Sb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184274
Reference Citation
The crystal structure and related material properties of ErSb3 were obtained from the Materials Project database (MP-ID: mp-1184274, 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_ErSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51824409
_cell_length_b 6.51824409
_cell_length_c 5.89265300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000095
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSb3
_chemical_formula_sum 'Er2 Sb6'
_cell_volume 216.82169475
_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
Er Er0 1 0.33333300 0.66666700 0.75000000 1.0
Er Er1 1 0.66666700 0.33333300 0.25000000 1.0
Sb Sb2 1 0.17415000 0.34829900 0.25000000 1.0
Sb Sb3 1 0.65170100 0.82585000 0.25000000 1.0
Sb Sb4 1 0.17415000 0.82585000 0.25000000 1.0
Sb Sb5 1 0.82585000 0.65170100 0.75000000 1.0
Sb Sb6 1 0.34829900 0.17415000 0.75000000 1.0
Sb Sb7 1 0.82585000 0.17415000 0.75000000 1.0
