Basic Information
Formula
Er(MnSn)6
MP-ID
mp-1103936
Elements
3
Sites
13
Density
7.8687
g/cm³
Volume
255.17
ų
Cell a
5.6708
Å
Cell b
5.6708
Å
Cell c
9.1624
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 9.65 | 9.1624 | 3.1 | (0,0,0,1) |
| 18.06 | 4.9111 | 1.5 | (1,-1,0,0) |
| 19.38 | 4.5812 | 8.9 | (0,0,0,2) |
| 26.61 | 3.3499 | 3.3 | (1,-1,0,2) |
| 26.61 | 3.3499 | 1.6 | (1,0,-1,2) |
| 29.24 | 3.0541 | 14.9 | (0,0,0,3) |
| 31.55 | 2.8354 | 50.0 | (1,-2,1,0) |
| 31.55 | 2.8354 | 100.0 | (2,-1,-1,0) |
| 34.58 | 2.5935 | 44.4 | (1,-1,0,3) |
| 34.59 | 2.5935 | 22.2 | (1,0,-1,3) |
| 36.60 | 2.4555 | 13.9 | (2,-2,0,0) |
| 36.60 | 2.4555 | 13.9 | (0,2,-2,0) |
| 36.60 | 2.4555 | 13.9 | (2,0,-2,0) |
| 37.30 | 2.4110 | 43.8 | (1,-2,1,2) |
| 37.30 | 2.4110 | 87.5 | (2,-1,-1,2) |
| 39.33 | 2.2906 | 33.3 | (0,0,0,4) |
| 41.74 | 2.1642 | 43.0 | (2,-2,0,2) |
| 41.74 | 2.1642 | 21.5 | (2,0,-2,2) |
| 43.55 | 2.0780 | 11.8 | (1,-2,1,3) |
| 43.55 | 2.0780 | 23.6 | (2,-1,-1,3) |
| 43.60 | 2.0759 | 13.7 | (1,-1,0,4) |
| 43.60 | 2.0759 | 6.8 | (1,0,-1,4) |
| 47.51 | 1.9137 | 8.1 | (2,-2,0,3) |
| 47.51 | 1.9137 | 8.1 | (0,2,-2,3) |
Energy Properties
Formation Energy/atom
-0.13671
eV/atom
Energy/atom
-6.56727
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0572
eV/atom
Volume/atom
19.63
ų
c/a Ratio
1.6157
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
21.0188
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.082370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.691
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.462
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103936
Reference Citation
The crystal structure and related material properties of Er(MnSn)6 were obtained from the Materials Project database (MP-ID: mp-1103936, 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_Er(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67078257
_cell_length_b 5.67080450
_cell_length_c 9.16236560
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00013864
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(MnSn)6
_chemical_formula_sum 'Er1 Mn6 Sn6'
_cell_volume 255.16747320
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.75330658 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75330658 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75331096 1.0
Mn Mn4 1 0.50000000 0.50000000 0.24669342 1.0
Mn Mn5 1 0.50000000 0.00000000 0.24669342 1.0
Mn Mn6 1 0.00000000 0.50000000 0.24668904 1.0
Sn Sn7 1 0.66666962 0.33333531 0.00000000 1.0
Sn Sn8 1 0.33333038 0.66666469 0.00000000 1.0
Sn Sn9 1 0.66666595 0.33333347 0.50000000 1.0
Sn Sn10 1 0.33333405 0.66666653 0.50000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.66547728 1.0
Sn Sn12 1 0.00000000 0.00000000 0.33452272 1.0
