PrEr3
Traditional Materials TRAMP-ID: mp-976135 · Space group: I4/mmm (#139)
Basic Information
Formula
PrEr3
MP-ID
mp-976135
Elements
2
Sites
4
Density
8.3477
g/cm³
Volume
127.84
ų
Cell a
6.1340
Å
Cell b
6.1340
Å
Cell c
6.1340
Å
α Angle
131.21
°
β Angle
131.21
°
γ Angle
71.49
°
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 |
|---|---|---|---|
| 30.74 | 2.9083 | 100.0 | (1,1,0) |
| 35.43 | 2.5337 | 34.3 | (1,-1,1) |
| 36.08 | 2.4893 | 16.3 | (2,2,-2) |
| 50.97 | 1.7916 | 12.3 | (0,0,2) |
| 51.46 | 1.7757 | 23.9 | (3,1,-1) |
| 60.71 | 1.5254 | 29.0 | (2,0,1) |
| 61.59 | 1.5059 | 13.9 | (3,3,-2) |
| 64.03 | 1.4541 | 12.4 | (2,2,0) |
| 74.97 | 1.2669 | 3.9 | (2,-2,2) |
| 76.54 | 1.2447 | 1.8 | (4,4,-4) |
| 83.17 | 1.1614 | 6.0 | (1,1,2) |
| 83.94 | 1.1528 | 11.8 | (4,2,-1) |
| 85.74 | 1.1331 | 5.6 | (1,-1,3) |
| 86.13 | 1.1291 | 5.6 | (4,0,0) |
| 87.27 | 1.1171 | 5.4 | (5,3,-3) |
Energy Properties
Formation Energy/atom
0.06620
eV/atom
Energy/atom
-32.72887
eV/atom
Energy above Hull
0.0662
eV/atom
Uncorrected Energy
-32.7289
eV/atom
Volume/atom
31.96
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
0.597
Family
Binary Alloy
Matrix Element
Er · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976135
Reference Citation
The crystal structure and related material properties of PrEr3 were obtained from the Materials Project database (MP-ID: mp-976135, 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_PrEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13400974
_cell_length_b 6.13400974
_cell_length_c 6.13400974
_cell_angle_alpha 131.20582796
_cell_angle_beta 131.20582796
_cell_angle_gamma 71.48626500
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrEr3
_chemical_formula_sum 'Pr1 Er3'
_cell_volume 127.84427188
_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
Pr Pr0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Er Er1 1 0.75000100 0.25000000 0.50000100 1.0
Er Er2 1 0.25000000 0.75000100 0.50000100 1.0
Er Er3 1 0.50000000 0.50000000 -0.00000000 1.0
