Basic Information
Formula
ErCuSn
MP-ID
mp-1018685
Elements
3
Sites
6
Density
9.0370
g/cm³
Volume
128.45
ų
Cell a
4.5205
Å
Cell b
4.5205
Å
Cell c
7.2580
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.71 | 3.9149 | 9.7 | (1,0,-1,0) |
| 25.86 | 3.4456 | 1.9 | (1,-1,0,1) |
| 25.86 | 3.4456 | 3.8 | (1,0,-1,1) |
| 33.68 | 2.6614 | 100.0 | (1,0,-1,2) |
| 39.89 | 2.2603 | 58.9 | (2,-1,-1,0) |
| 44.00 | 2.0581 | 1.5 | (1,0,-1,3) |
| 46.39 | 1.9574 | 1.5 | (2,0,-2,0) |
| 48.15 | 1.8899 | 1.2 | (2,0,-2,1) |
| 50.28 | 1.8145 | 10.1 | (0,0,0,4) |
| 53.16 | 1.7228 | 27.4 | (2,0,-2,2) |
| 55.85 | 1.6463 | 1.7 | (1,0,-1,4) |
| 62.80 | 1.4797 | 1.2 | (3,-1,-2,0) |
| 64.24 | 1.4499 | 1.2 | (3,-1,-2,1) |
| 66.03 | 1.4150 | 26.6 | (2,-1,-1,4) |
| 68.48 | 1.3702 | 8.6 | (3,-2,-1,2) |
| 68.48 | 1.3702 | 17.1 | (3,-1,-2,2) |
| 72.42 | 1.3050 | 3.4 | (3,-3,0,0) |
| 72.42 | 1.3050 | 6.8 | (3,0,-3,0) |
| 83.68 | 1.1558 | 7.6 | (1,0,-1,6) |
| 84.49 | 1.1467 | 1.1 | (3,-1,-2,4) |
| 86.02 | 1.1301 | 4.4 | (4,-2,-2,0) |
| 86.02 | 1.1301 | 2.2 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.54010
eV/atom
Energy/atom
-4.76560
eV/atom
Energy above Hull
0.0509
eV/atom
Uncorrected Energy
-4.7656
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.6056
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
76.553
GPa
GVRH
45.507
GPa
Young's Modulus E
113.943
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.682
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.372
Lame λ
46.215
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.396
Family
Er-rich Multi-Component
Matrix Element
Er · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018685
Reference Citation
The crystal structure and related material properties of ErCuSn were obtained from the Materials Project database (MP-ID: mp-1018685, 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_ErCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52050014
_cell_length_b 4.52050014
_cell_length_c 7.25800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000206
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSn
_chemical_formula_sum 'Er2 Cu2 Sn2'
_cell_volume 128.44606383
_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 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.75000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.25000000 1.0
Sn Sn4 1 0.33333300 0.66666700 0.25000000 1.0
Sn Sn5 1 0.66666700 0.33333300 0.75000000 1.0
