PmTm3
Traditional Materials TRAMP-ID: mp-982881 · Space group: I4/mmm (#139)
Basic Information
Formula
PmTm3
MP-ID
mp-982881
Elements
2
Sites
4
Density
8.6840
g/cm³
Volume
124.64
ų
Cell a
6.1061
Å
Cell b
6.1061
Å
Cell c
6.1061
Å
α Angle
131.61
°
β Angle
131.61
°
γ Angle
70.84
°
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 |
|---|---|---|---|
| 31.01 | 2.8839 | 100.0 | (2,0,-1) |
| 35.89 | 2.5024 | 33.9 | (1,-1,1) |
| 36.10 | 2.4880 | 16.7 | (2,2,-2) |
| 51.66 | 1.7694 | 12.1 | (2,-2,0) |
| 51.82 | 1.7644 | 23.9 | (3,1,-3) |
| 61.48 | 1.5082 | 28.7 | (3,-1,-2) |
| 61.77 | 1.5019 | 14.1 | (3,3,-4) |
| 64.64 | 1.4420 | 12.3 | (4,0,-2) |
| 76.07 | 1.2512 | 3.9 | (2,-2,2) |
| 76.59 | 1.2440 | 1.9 | (4,4,-4) |
| 84.39 | 1.1478 | 6.0 | (4,-2,-1) |
| 84.64 | 1.1450 | 11.9 | (5,1,-4) |
| 87.08 | 1.1191 | 5.6 | (3,-3,1) |
| 87.21 | 1.1178 | 5.6 | (4,0,-4) |
| 87.59 | 1.1140 | 5.6 | (5,3,-5) |
Energy Properties
Formation Energy/atom
0.05133
eV/atom
Energy/atom
-33.67461
eV/atom
Energy above Hull
0.0566
eV/atom
Uncorrected Energy
-33.6746
eV/atom
Volume/atom
31.16
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
Tm · 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
Tm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982881
Reference Citation
The crystal structure and related material properties of PmTm3 were obtained from the Materials Project database (MP-ID: mp-982881, 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_PmTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10613364
_cell_length_b 6.10613364
_cell_length_c 6.10613364
_cell_angle_alpha 131.61396875
_cell_angle_beta 131.61396875
_cell_angle_gamma 70.83940888
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTm3
_chemical_formula_sum 'Pm1 Tm3'
_cell_volume 124.63712925
_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
Pm Pm0 1 -0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.75000100 0.25000000 0.50000100 1.0
Tm Tm2 1 0.25000000 0.75000100 0.50000100 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
