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ErRe2

传统材料 TRA

MP-ID: mp-1102143 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
ErRe2
MP-ID
mp-1102143
Elements
2
Sites
12
Density
16.3069
g/cm³
Volume
219.82
ų
Cell a
5.3827
Å
Cell b
5.3827
Å
Cell c
8.7605
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
19.04 4.6616 7.2 (0,1,-1,0)
19.04 4.6616 7.2 (1,0,-1,0)
19.04 4.6615 7.2 (1,-1,0,0)
20.27 4.3803 13.0 (0,0,0,2)
21.59 4.1153 4.6 (0,1,-1,1)
21.59 4.1153 4.6 (1,0,-1,1)
21.59 4.1152 4.6 (1,-1,0,1)
33.29 2.6914 23.9 (1,1,-2,0)
33.29 2.6913 23.9 (1,-2,1,0)
33.29 2.6913 23.9 (2,-1,-1,0)
36.30 2.4747 64.8 (0,1,-1,3)
36.30 2.4747 64.8 (1,0,-1,3)
36.30 2.4747 64.8 (1,-1,0,3)
38.63 2.3308 9.6 (0,2,-2,0)
38.63 2.3308 9.6 (2,0,-2,0)
38.63 2.3308 9.5 (2,-2,0,0)
39.29 2.2931 100.0 (1,1,-2,2)
39.29 2.2931 100.0 (1,-2,1,2)
39.29 2.2931 100.0 (2,-1,-1,2)
40.03 2.2525 90.3 (0,2,-2,1)
40.03 2.2525 90.3 (2,0,-2,1)
40.03 2.2524 90.3 (2,-2,0,1)
41.22 2.1901 65.8 (0,0,0,4)
44.01 2.0576 23.6 (0,2,-2,2)
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Energy Properties

Formation Energy/atom
-0.32742
eV/atom
Energy/atom
-46.57630
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.5763
eV/atom
Volume/atom
18.32
ų
c/a Ratio
1.6275

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 (5)
aaadmzhc aaadszyd aaaeleti aaaetyct aaafiewb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102143
Reference Citation

The crystal structure and related material properties of ErRe2 were obtained from the Materials Project database (MP-ID: mp-1102143, 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_ErRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38268338
_cell_length_b   5.38268529
_cell_length_c   8.76053503
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99786839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErRe2
_chemical_formula_sum   'Er4 Re8'
_cell_volume   219.82061237
_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
  Er  Er0  1  0.66669090  0.33330910  0.56238733  1.0
  Er  Er1  1  0.33330905  0.66669095  0.43760989  1.0
  Er  Er2  1  0.33330905  0.66669095  0.06238911  1.0
  Er  Er3  1  0.66668990  0.33330910  0.93761367  1.0
  Re  Re4  1  0.00000011  0.99999989  0.50000816  1.0
  Re  Re5  1  0.00000011  0.99999989  0.99999184  1.0
  Re  Re6  1  0.17117392  0.34229896  0.75000100  1.0
  Re  Re7  1  0.17113378  0.82886622  0.75000100  1.0
  Re  Re8  1  0.65770104  0.82882708  0.75000100  1.0
  Re  Re9  1  0.82883240  0.65771227  0.24999900  1.0
  Re  Re10  1  0.82887200  0.17112900  0.24999900  1.0
  Re  Re11  1  0.34228773  0.17116760  0.24999900  1.0
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