YbEr3
Traditional Materials TRAMP-ID: mp-980070 · Space group: I4/mmm (#139)
Basic Information
Formula
YbEr3
MP-ID
mp-980070
Elements
2
Sites
4
Density
9.2512
g/cm³
Volume
121.13
ų
Cell a
6.0673
Å
Cell b
6.0673
Å
Cell c
6.0673
Å
α Angle
131.94
°
β Angle
131.94
°
γ Angle
70.33
°
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 |
|---|---|---|---|
| 31.31 | 2.8566 | 100.0 | (1,1,0) |
| 36.22 | 2.4800 | 17.0 | (2,2,-2) |
| 36.36 | 2.4709 | 33.6 | (1,-1,1) |
| 52.26 | 1.7504 | 24.0 | (3,1,-1) |
| 52.37 | 1.7472 | 11.9 | (0,0,2) |
| 62.11 | 1.4945 | 14.3 | (3,3,-2) |
| 62.29 | 1.4905 | 28.3 | (2,0,1) |
| 65.33 | 1.4283 | 12.3 | (2,2,0) |
| 76.88 | 1.2400 | 1.9 | (4,4,-4) |
| 77.22 | 1.2354 | 3.8 | (2,-2,2) |
| 85.50 | 1.1357 | 12.0 | (4,2,-1) |
| 85.67 | 1.1339 | 6.0 | (1,1,2) |
| 88.15 | 1.1083 | 5.7 | (5,3,-3) |
| 88.40 | 1.1058 | 5.6 | (4,0,0) |
| 88.48 | 1.1050 | 5.6 | (1,-1,3) |
Energy Properties
Formation Energy/atom
0.05996
eV/atom
Energy/atom
-34.51646
eV/atom
Energy above Hull
0.0626
eV/atom
Uncorrected Energy
-34.5165
eV/atom
Volume/atom
30.28
ų
c/a Ratio
1.0000
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
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
0.600
Family
Binary Alloy
Matrix Element
Er · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980070
Reference Citation
The crystal structure and related material properties of YbEr3 were obtained from the Materials Project database (MP-ID: mp-980070, 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_YbEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06727158
_cell_length_b 6.06727158
_cell_length_c 6.06727158
_cell_angle_alpha 131.93633265
_cell_angle_beta 131.93633265
_cell_angle_gamma 70.32960114
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEr3
_chemical_formula_sum 'Yb1 Er3'
_cell_volume 121.12594087
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.75000000 0.25000000 0.50000000 1.0
Er Er2 1 0.25000000 0.75000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
