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LuRe2

传统材料 TRA

MP-ID: mp-1103739 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
LuRe2
MP-ID
mp-1103739
Elements
2
Sites
12
Density
16.5395
g/cm³
Volume
219.83
ų
Cell a
5.3940
Å
Cell b
5.3940
Å
Cell c
8.7207
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.96
°
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
18.99 4.6732 5.4 (1,0,-1,0)
19.00 4.6704 2.7 (1,-1,0,0)
20.37 4.3604 5.4 (0,0,0,2)
21.57 4.1191 3.9 (1,0,-1,1)
21.58 4.1172 2.0 (1,-1,0,1)
33.20 2.6986 12.9 (1,1,-2,0)
33.22 2.6970 25.7 (2,-1,-1,0)
36.40 2.4683 67.2 (1,0,-1,3)
36.40 2.4679 33.6 (1,-1,0,3)
38.53 2.3366 9.9 (2,0,-2,0)
38.55 2.3352 4.9 (2,-2,0,0)
39.26 2.2947 50.1 (1,1,-2,2)
39.28 2.2937 100.0 (2,-1,-1,2)
39.95 2.2570 89.8 (2,0,-2,1)
39.97 2.2557 44.9 (2,-2,0,1)
41.42 2.1802 31.1 (0,0,0,4)
43.96 2.0595 22.3 (2,0,-2,2)
43.99 2.0586 11.1 (2,-2,0,2)
45.93 1.9758 11.4 (1,0,-1,4)
45.94 1.9755 5.7 (1,-1,0,4)
50.09 1.8212 5.3 (2,0,-2,3)
50.11 1.8205 2.6 (2,-2,0,3)
51.75 1.7666 1.3 (2,1,-3,0)
51.77 1.7659 1.3 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.31892
eV/atom
Energy/atom
-10.12489
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.1249
eV/atom
Volume/atom
18.32
ų
c/a Ratio
1.6168

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0075
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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)
aaaeabuw aaaezlxb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103739
Reference Citation

The crystal structure and related material properties of LuRe2 were obtained from the Materials Project database (MP-ID: mp-1103739, 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_LuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39400388
_cell_length_b   5.39400388
_cell_length_c   8.72074300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96099075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuRe2
_chemical_formula_sum   'Lu4 Re8'
_cell_volume   219.82506366
_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
  Lu  Lu0  1  0.66661000  0.33339000  0.56295900  1.0
  Lu  Lu1  1  0.33339000  0.66661000  0.43704100  1.0
  Lu  Lu2  1  0.33339000  0.66661000  0.06295900  1.0
  Lu  Lu3  1  0.66661000  0.33339000  0.93704100  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  0.17192100  0.34410700  0.75000000  1.0
  Re  Re7  1  0.17232500  0.82767500  0.75000000  1.0
  Re  Re8  1  0.65589300  0.82807900  0.75000000  1.0
  Re  Re9  1  0.82807900  0.65589300  0.25000000  1.0
  Re  Re10  1  0.82767500  0.17232500  0.25000000  1.0
  Re  Re11  1  0.34410700  0.17192100  0.25000000  1.0
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