Pm3Er
Traditional Materials TRAMP-ID: mp-977053 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pm3Er
MP-ID
mp-977053
Elements
2
Sites
8
Density
7.3032
g/cm³
Volume
273.87
ų
Cell a
7.4217
Å
Cell b
7.4217
Å
Cell c
5.7414
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.76 | 3.2137 | 23.9 | (2,-2,0,0) |
| 27.76 | 3.2137 | 12.0 | (2,0,-2,0) |
| 31.16 | 2.8707 | 35.5 | (0,0,0,2) |
| 31.91 | 2.8043 | 100.0 | (2,-2,0,1) |
| 31.91 | 2.8043 | 50.0 | (2,0,-2,1) |
| 42.21 | 2.1409 | 23.3 | (2,0,-2,2) |
| 49.10 | 1.8554 | 10.0 | (2,-4,2,0) |
| 49.10 | 1.8554 | 10.0 | (4,-2,-2,0) |
| 49.10 | 1.8554 | 10.0 | (2,2,-4,0) |
| 55.92 | 1.6443 | 20.4 | (2,-2,0,3) |
| 55.92 | 1.6443 | 10.2 | (2,0,-2,3) |
| 57.34 | 1.6069 | 1.6 | (4,-4,0,0) |
| 57.34 | 1.6069 | 1.6 | (0,4,-4,0) |
| 57.34 | 1.6069 | 1.6 | (4,0,-4,0) |
| 59.30 | 1.5583 | 11.4 | (2,-4,2,2) |
| 59.30 | 1.5583 | 22.8 | (4,-2,-2,2) |
| 59.76 | 1.5474 | 8.4 | (4,-4,0,1) |
| 59.76 | 1.5474 | 8.4 | (0,4,-4,1) |
| 59.76 | 1.5474 | 8.4 | (4,0,-4,1) |
| 64.97 | 1.4353 | 4.3 | (0,0,0,4) |
| 66.71 | 1.4021 | 2.0 | (4,-4,0,2) |
| 66.71 | 1.4021 | 2.0 | (0,4,-4,2) |
| 66.71 | 1.4021 | 2.0 | (4,0,-4,2) |
| 72.06 | 1.3106 | 4.8 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.02690
eV/atom
Energy/atom
-30.60992
eV/atom
Energy above Hull
0.0269
eV/atom
Uncorrected Energy
-30.6099
eV/atom
Volume/atom
34.23
ų
c/a Ratio
0.7736
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0781
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000290
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pm · 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
0.623
Family
Binary Alloy
Matrix Element
Pm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977053
Reference Citation
The crystal structure and related material properties of Pm3Er were obtained from the Materials Project database (MP-ID: mp-977053, 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_Pm3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42170430
_cell_length_b 7.42170541
_cell_length_c 5.74134547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Er
_chemical_formula_sum 'Pm6 Er2'
_cell_volume 273.87450535
_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
Pm Pm0 1 0.16730827 0.33461555 0.25000000 1.0
Pm Pm1 1 0.66538345 0.83269173 0.25000000 1.0
Pm Pm2 1 0.16730727 0.83269173 0.25000000 1.0
Pm Pm3 1 0.83269173 0.66538345 0.75000000 1.0
Pm Pm4 1 0.33461555 0.16730827 0.75000000 1.0
Pm Pm5 1 0.83269273 0.16730827 0.75000000 1.0
Er Er6 1 0.33333400 0.66666800 0.75000000 1.0
Er Er7 1 0.66666700 0.33333300 0.25000000 1.0
