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TmRe2

传统材料 TRA

MP-ID: mp-1101985 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TmRe2
MP-ID
mp-1101985
Elements
2
Sites
12
Density
16.2234
g/cm³
Volume
221.64
ų
Cell a
5.4047
Å
Cell b
5.4047
Å
Cell c
8.7613
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
Yes
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)
2θd (Å)Ihkl
18.96 4.6806 6.4 (1,0,-1,0)
20.27 4.3806 4.1 (0,0,0,2)
21.52 4.1284 4.4 (1,0,-1,1)
33.15 2.7024 24.7 (2,-1,-1,0)
36.26 2.4777 66.2 (1,0,-1,3)
38.47 2.3403 9.7 (2,0,-2,0)
39.17 2.2999 100.0 (2,-1,-1,2)
39.87 2.2610 90.7 (2,0,-2,1)
41.22 2.1903 21.4 (0,0,0,4)
43.86 2.0642 23.3 (2,0,-2,2)
45.73 1.9838 11.8 (1,0,-1,4)
49.94 1.8263 2.0 (2,-2,0,3)
49.94 1.8263 3.9 (2,0,-2,3)
51.67 1.7691 2.8 (3,-1,-2,0)
59.22 1.5602 4.6 (3,0,-3,0)
61.26 1.5131 24.6 (3,-1,-2,3)
63.27 1.4698 25.1 (3,0,-3,2)
63.73 1.4602 4.1 (0,0,0,6)
66.68 1.4027 32.3 (2,0,-2,5)
67.15 1.3940 3.1 (1,0,-1,6)
68.13 1.3763 11.2 (3,-1,-2,4)
69.58 1.3512 29.3 (4,-2,-2,0)
76.52 1.2450 1.4 (3,-1,-2,5)
76.97 1.2389 13.1 (2,0,-2,6)
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Energy Properties

Formation Energy/atom
-0.28836
eV/atom
Energy/atom
-10.08127
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.0813
eV/atom
Volume/atom
18.47
ų
c/a Ratio
1.6210

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
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
Re · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Re · 0.667

Related Tasks

Related computation task IDs (2)
aaaezofa aaaezppp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101985
Reference Citation

The crystal structure and related material properties of TmRe2 were obtained from the Materials Project database (MP-ID: mp-1101985, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_TmRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40472016
_cell_length_b   5.40472016
_cell_length_c   8.76124700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmRe2
_chemical_formula_sum   'Tm4 Re8'
_cell_volume   221.63736168
_cell_formula_units_Z   4
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  0.66666700  0.33333400  0.56294700  1.0
  Tm  Tm1  1  0.33333300  0.66666600  0.43705300  1.0
  Tm  Tm2  1  0.33333300  0.66666600  0.06294700  1.0
  Tm  Tm3  1  0.66666700  0.33333400  0.93705300  1.0
  Re  Re4  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re5  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re6  1  0.17185600  0.34371200  0.75000000  1.0
  Re  Re7  1  0.17185600  0.82814300  0.75000000  1.0
  Re  Re8  1  0.65628700  0.82814300  0.75000000  1.0
  Re  Re9  1  0.82814400  0.65628800  0.25000000  1.0
  Re  Re10  1  0.82814400  0.17185700  0.25000000  1.0
  Re  Re11  1  0.34371300  0.17185700  0.25000000  1.0
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