Basic Information
Formula
La2Tm3Ru2
MP-ID
mp-3295382
Elements
3
Sites
14
Density
8.8246
g/cm³
Volume
371.36
ų
Cell a
6.5211
Å
Cell b
7.1201
Å
Cell c
8.6918
Å
α Angle
96.43
°
β Angle
112.03
°
γ Angle
90.00
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 14.67 | 6.0386 | 7.9 | (1,0,-1) |
| 14.67 | 6.0386 | 7.9 | (1,0,0) |
| 19.77 | 4.4911 | 20.2 | (1,-1,-1) |
| 25.20 | 3.5340 | 10.2 | (0,2,0) |
| 26.00 | 3.4276 | 7.5 | (1,-1,-2) |
| 26.31 | 3.3873 | 1.6 | (0,2,-1) |
| 27.35 | 3.2606 | 1.5 | (2,0,-1) |
| 28.68 | 3.1125 | 36.9 | (1,-2,0) |
| 28.83 | 3.0972 | 13.0 | (0,2,1) |
| 29.59 | 3.0193 | 2.7 | (2,0,-2) |
| 29.87 | 2.9912 | 8.5 | (1,-2,-1) |
| 30.19 | 2.9607 | 90.3 | (2,1,-1) |
| 31.14 | 2.8722 | 100.0 | (1,0,-3) |
| 31.69 | 2.8235 | 23.7 | (2,-1,0) |
| 31.70 | 2.8227 | 25.1 | (0,2,-2) |
| 31.76 | 2.8179 | 38.1 | (1,-2,1) |
| 32.35 | 2.7676 | 39.4 | (1,1,-3) |
| 32.78 | 2.7319 | 44.3 | (2,-1,-2) |
| 33.62 | 2.6660 | 7.0 | (0,0,3) |
| 34.93 | 2.5685 | 18.0 | (1,-2,-2) |
| 34.93 | 2.5685 | 18.0 | (1,2,1) |
| 34.97 | 2.5656 | 49.0 | (1,-1,-3) |
| 35.52 | 2.5271 | 16.8 | (2,0,-3) |
| 35.52 | 2.5271 | 16.8 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.38277
eV/atom
Energy/atom
-31.19731
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.1973
eV/atom
Volume/atom
26.53
ų
c/a Ratio
1.3329
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4155
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295382
Reference Citation
The crystal structure and related material properties of La2Tm3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295382, 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_La2Tm3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52109563
_cell_length_b 7.12006581
_cell_length_c 8.69181427
_cell_angle_alpha 96.42809765
_cell_angle_beta 112.03226127
_cell_angle_gamma 90.00000209
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Tm3Ru2
_chemical_formula_sum 'La4 Tm6 Ru4'
_cell_volume 371.35661343
_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
La La0 1 0.77534856 0.09627263 0.80179053 1.0
La La1 1 0.97355903 0.40372737 0.19820947 1.0
La La2 1 0.22465144 0.90372737 0.19820947 1.0
La La3 1 0.02644097 0.59627263 0.80179053 1.0
Tm Tm4 1 0.20314275 0.18542116 0.57030249 1.0
Tm Tm5 1 0.63284026 0.31457884 0.42969751 1.0
Tm Tm6 1 0.79685725 0.81457884 0.42969751 1.0
Tm Tm7 1 0.36715974 0.68542116 0.57030249 1.0
Tm Tm8 1 0.42479071 0.25000000 0.00000000 1.0
Tm Tm9 1 0.57520929 0.75000000 1.00000000 1.0
Ru Ru10 1 0.60147088 0.41804855 0.77431530 1.0
Ru Ru11 1 0.82715458 0.08195145 0.22568470 1.0
Ru Ru12 1 0.39852912 0.58195145 0.22568470 1.0
Ru Ru13 1 0.17284542 0.91804855 0.77431530 1.0
