SmEr3
Traditional Materials TRAMP-ID: mp-978548 · Space group: I4/mmm (#139)
Basic Information
Formula
SmEr3
MP-ID
mp-978548
Elements
2
Sites
4
Density
8.6485
g/cm³
Volume
125.21
ų
Cell a
6.1133
Å
Cell b
6.1133
Å
Cell c
6.1133
Å
α Angle
131.58
°
β Angle
131.58
°
γ Angle
70.90
°
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.96 | 2.8884 | 100.0 | (1,1,0) |
| 35.82 | 2.5071 | 34.0 | (1,-1,1) |
| 36.07 | 2.4900 | 16.7 | (2,2,-2) |
| 51.55 | 1.7728 | 12.1 | (0,0,2) |
| 51.74 | 1.7667 | 23.9 | (3,1,-1) |
| 61.36 | 1.5109 | 28.7 | (2,0,1) |
| 61.70 | 1.5034 | 14.1 | (3,3,-2) |
| 64.53 | 1.4442 | 12.3 | (2,2,0) |
| 75.90 | 1.2536 | 3.9 | (2,-2,2) |
| 76.52 | 1.2450 | 1.9 | (4,4,-4) |
| 84.20 | 1.1499 | 6.0 | (1,1,2) |
| 84.50 | 1.1466 | 11.9 | (4,2,-1) |
| 86.88 | 1.1212 | 5.6 | (1,-1,3) |
| 87.03 | 1.1197 | 5.6 | (4,0,0) |
| 87.48 | 1.1151 | 5.5 | (5,3,-3) |
Energy Properties
Formation Energy/atom
0.05637
eV/atom
Energy/atom
-32.82094
eV/atom
Energy above Hull
0.0564
eV/atom
Uncorrected Energy
-32.8209
eV/atom
Volume/atom
31.30
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Er · 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
0.604
Family
Binary Alloy
Matrix Element
Er · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978548
Reference Citation
The crystal structure and related material properties of SmEr3 were obtained from the Materials Project database (MP-ID: mp-978548, 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_SmEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11325751
_cell_length_b 6.11325751
_cell_length_c 6.11325751
_cell_angle_alpha 131.57585183
_cell_angle_beta 131.57585183
_cell_angle_gamma 70.89975341
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmEr3
_chemical_formula_sum 'Sm1 Er3'
_cell_volume 125.21220297
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.74999900 0.25000000 0.49999900 1.0
Er Er2 1 0.25000000 0.74999900 0.49999900 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
