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TmFe2

传统材料 TRA

MP-ID: mp-1102236 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TmFe2
MP-ID
mp-1102236
Elements
2
Sites
12
Density
10.0289
g/cm³
Volume
185.86
ų
Cell a
5.0929
Å
Cell b
5.0929
Å
Cell c
8.2743
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)
2θd (Å)Ihkl
20.13 4.4105 14.5 (1,0,-1,0)
21.48 4.1371 9.9 (0,0,0,2)
22.85 3.8921 13.0 (1,0,-1,1)
29.61 3.0174 16.0 (1,0,-1,2)
35.25 2.5464 70.7 (2,-1,-1,0)
38.50 2.3385 66.8 (1,-1,0,3)
38.50 2.3385 33.4 (1,0,-1,3)
40.92 2.2053 16.2 (2,0,-2,0)
41.65 2.1686 100.0 (2,-1,-1,2)
42.42 2.1309 17.2 (2,-2,0,1)
42.42 2.1309 34.5 (2,0,-2,1)
43.76 2.0686 6.3 (0,0,0,4)
48.62 1.8728 1.2 (1,-1,0,4)
48.62 1.8728 2.5 (1,0,-1,4)
53.18 1.7224 5.8 (2,0,-2,3)
55.09 1.6670 1.3 (3,-2,-1,0)
55.09 1.6670 1.3 (3,-1,-2,0)
56.30 1.6342 2.5 (3,-1,-2,1)
59.68 1.5494 13.7 (1,0,-1,5)
59.81 1.5462 2.2 (3,-2,-1,2)
59.81 1.5462 2.2 (3,-1,-2,2)
63.25 1.4702 13.1 (3,0,-3,0)
65.42 1.4267 28.0 (3,-1,-2,3)
65.42 1.4267 14.0 (2,1,-3,3)
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Energy Properties

Formation Energy/atom
-0.11630
eV/atom
Energy/atom
-7.25714
eV/atom
Energy above Hull
0.0246
eV/atom
Uncorrected Energy
-7.2571
eV/atom
Volume/atom
15.49
ų
c/a Ratio
1.6247

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.8283
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.069020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.771
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667

Related Tasks

Related computation task IDs (2)
aaaejaqe aaaezpvb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102236
Reference Citation

The crystal structure and related material properties of TmFe2 were obtained from the Materials Project database (MP-ID: mp-1102236, 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_TmFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09285300
_cell_length_b   5.09285318
_cell_length_c   8.27425600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmFe2
_chemical_formula_sum   'Tm4 Fe8'
_cell_volume   185.85825683
_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  0.33333300  0.66666700  0.43779900  1.0
  Tm  Tm1  1  0.66666700  0.33333300  0.56220100  1.0
  Tm  Tm2  1  0.66666700  0.33333300  0.93779900  1.0
  Tm  Tm3  1  0.33333300  0.66666700  0.06220100  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.83391000  0.16609000  0.25000000  1.0
  Fe  Fe7  1  0.83391000  0.66782100  0.25000000  1.0
  Fe  Fe8  1  0.33217900  0.16609000  0.25000000  1.0
  Fe  Fe9  1  0.16609000  0.83391000  0.75000000  1.0
  Fe  Fe10  1  0.16609000  0.33217900  0.75000000  1.0
  Fe  Fe11  1  0.66782100  0.83391000  0.75000000  1.0
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