Basic Information
Formula
Tm(Tc2P)2
MP-ID
mp-3295836
Elements
3
Sites
14
Density
9.8118
g/cm³
Volume
210.83
ų
Cell a
3.9264
Å
Cell b
7.3277
Å
Cell c
7.3277
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 24.29 | 3.6639 | 10.4 | (0,2,0) |
| 25.74 | 3.4609 | 8.2 | (1,1,0) |
| 28.52 | 3.1294 | 11.8 | (1,1,1) |
| 34.62 | 2.5908 | 4.4 | (0,2,2) |
| 35.69 | 2.5159 | 100.0 | (1,2,1) |
| 38.86 | 2.3172 | 44.7 | (0,3,1) |
| 41.77 | 2.1624 | 35.1 | (1,2,2) |
| 44.58 | 2.0324 | 5.5 | (0,3,2) |
| 45.45 | 1.9956 | 25.7 | (1,3,1) |
| 46.24 | 1.9632 | 24.4 | (2,0,0) |
| 51.41 | 1.7772 | 13.5 | (0,4,1) |
| 52.91 | 1.7304 | 2.8 | (2,2,0) |
| 53.02 | 1.7272 | 3.2 | (0,3,3) |
| 56.13 | 1.6385 | 2.2 | (0,4,2) |
| 56.87 | 1.6191 | 12.3 | (1,4,1) |
| 59.04 | 1.5647 | 1.9 | (2,2,2) |
| 61.95 | 1.4979 | 22.5 | (2,3,1) |
| 63.48 | 1.4656 | 1.8 | (0,5,0) |
| 64.88 | 1.4371 | 4.1 | (0,5,1) |
| 66.18 | 1.4120 | 3.3 | (2,3,2) |
| 68.32 | 1.3730 | 22.5 | (1,4,3) |
| 69.02 | 1.3607 | 4.9 | (0,5,2) |
| 71.62 | 1.3176 | 9.8 | (2,4,1) |
| 72.95 | 1.2968 | 2.5 | (2,3,3) |
Energy Properties
Formation Energy/atom
-0.78884
eV/atom
Energy/atom
-23.21510
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.2151
eV/atom
Volume/atom
15.06
ų
c/a Ratio
1.8663
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.286
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.536
Family
Interstitial Alloy
Matrix Element
Tc · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295836
Reference Citation
The crystal structure and related material properties of Tm(Tc2P)2 were obtained from the Materials Project database (MP-ID: mp-3295836, 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_Tm(Tc2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92639437
_cell_length_b 7.32774166
_cell_length_c 7.32774166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Tc2P)2
_chemical_formula_sum 'Tm2 Tc8 P4'
_cell_volume 210.83087839
_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
Tm Tm0 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm1 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc2 1 0.50000000 0.16143673 0.58324277 1.0
Tc Tc3 1 0.50000000 0.83856327 0.41675723 1.0
Tc Tc4 1 0.00000000 0.33856327 0.08324277 1.0
Tc Tc5 1 0.00000000 0.66143673 0.91675723 1.0
Tc Tc6 1 0.50000000 0.58324277 0.16143673 1.0
Tc Tc7 1 0.50000000 0.41675723 0.83856327 1.0
Tc Tc8 1 0.00000000 0.08324277 0.33856327 1.0
Tc Tc9 1 0.00000000 0.91675723 0.66143673 1.0
P P10 1 0.50000000 0.71050127 0.71050127 1.0
P P11 1 0.50000000 0.28949873 0.28949873 1.0
P P12 1 0.00000000 0.78949873 0.21050127 1.0
P P13 1 0.00000000 0.21050127 0.78949873 1.0
