Sr3Tm
传统材料 TRAMP-ID: mp-982013 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sr3Tm
MP-ID
mp-982013
Elements
2
Sites
8
Density
3.8861
g/cm³
Volume
369.02
ų
Cell a
8.0482
Å
Cell b
8.0482
Å
Cell c
6.5784
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 |
|---|---|---|---|
| 12.70 | 6.9699 | 5.8 | (1,0,-1,0) |
| 18.55 | 4.7841 | 8.1 | (1,0,-1,1) |
| 22.09 | 4.0241 | 4.4 | (2,-1,-1,0) |
| 25.56 | 3.4850 | 22.9 | (2,0,-2,0) |
| 27.11 | 3.2892 | 26.5 | (0,0,0,2) |
| 28.99 | 3.0795 | 100.0 | (2,0,-2,1) |
| 30.04 | 2.9746 | 1.6 | (1,0,-1,2) |
| 35.24 | 2.5467 | 2.7 | (2,-1,-1,2) |
| 36.75 | 2.4456 | 5.0 | (3,-1,-2,1) |
| 37.60 | 2.3920 | 16.6 | (2,0,-2,2) |
| 38.76 | 2.3233 | 1.0 | (3,0,-3,0) |
| 45.06 | 2.0121 | 19.6 | (4,-2,-2,0) |
| 47.94 | 1.8977 | 1.1 | (3,0,-3,2) |
| 49.09 | 1.8560 | 23.1 | (2,0,-2,3) |
| 49.12 | 1.8547 | 1.5 | (4,-1,-3,1) |
| 52.52 | 1.7425 | 2.1 | (4,0,-4,0) |
| 52.52 | 1.7425 | 1.0 | (4,-4,0,0) |
| 53.38 | 1.7164 | 23.8 | (4,-2,-2,2) |
| 54.44 | 1.6853 | 1.7 | (3,-1,-2,3) |
| 54.48 | 1.6844 | 11.1 | (4,0,-4,1) |
| 54.48 | 1.6844 | 5.6 | (4,-4,0,1) |
| 55.91 | 1.6446 | 3.5 | (0,0,0,4) |
| 60.09 | 1.5398 | 4.1 | (4,0,-4,2) |
| 62.44 | 1.4873 | 2.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.22910
eV/atom
Energy/atom
-19.91040
eV/atom
Energy above Hull
0.2291
eV/atom
Uncorrected Energy
-2.1570
eV/atom
Volume/atom
46.13
ų
c/a Ratio
0.8174
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.489
Family
Binary Alloy
Matrix Element
Sr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982013
Reference Citation
The crystal structure and related material properties of Sr3Tm were obtained from the Materials Project database (MP-ID: mp-982013, 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_Sr3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04819360
_cell_length_b 8.04819360
_cell_length_c 6.57836700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Tm
_chemical_formula_sum 'Sr6 Tm2'
_cell_volume 369.01632088
_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
Sr Sr0 1 0.17183600 0.34367200 0.25000000 1.0
Sr Sr1 1 0.65632800 0.82816400 0.25000000 1.0
Sr Sr2 1 0.17183600 0.82816400 0.25000000 1.0
Sr Sr3 1 0.82816400 0.65632800 0.75000000 1.0
Sr Sr4 1 0.34367200 0.17183600 0.75000000 1.0
Sr Sr5 1 0.82816400 0.17183600 0.75000000 1.0
Tm Tm6 1 0.33333300 0.66666700 0.75000000 1.0
Tm Tm7 1 0.66666700 0.33333300 0.25000000 1.0
