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ErOs2

传统材料 TRA

MP-ID: mp-1102333 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
ErOs2
MP-ID
mp-1102333
Elements
2
Sites
12
Density
16.9187
g/cm³
Volume
215.03
ų
Cell a
5.3203
Å
Cell b
5.3203
Å
Cell c
8.7720
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
19.26 4.6075 9.3 (1,0,-1,0)
20.25 4.3860 7.8 (0,0,0,2)
21.79 4.0791 6.9 (1,0,-1,1)
33.69 2.6602 34.2 (2,-1,-1,0)
36.39 2.4688 100.0 (1,0,-1,3)
39.10 2.3038 13.6 (2,0,-2,0)
39.62 2.2745 46.7 (1,-2,1,2)
39.62 2.2745 93.4 (2,-1,-1,2)
40.48 2.2282 88.4 (2,-2,0,1)
40.48 2.2282 44.2 (2,0,-2,1)
41.16 2.1930 30.8 (0,0,0,4)
44.42 2.0395 35.8 (2,0,-2,2)
45.83 1.9801 18.7 (1,0,-1,4)
50.43 1.8096 8.9 (2,0,-2,3)
52.55 1.7415 4.9 (3,-1,-2,0)
56.89 1.6186 1.4 (3,-1,-2,2)
60.26 1.5358 6.3 (3,0,-3,0)
62.03 1.4962 17.2 (3,-2,-1,3)
62.03 1.4962 17.2 (3,-1,-2,3)
63.65 1.4620 6.6 (0,0,0,6)
64.26 1.4495 23.3 (3,-3,0,2)
64.26 1.4495 11.6 (3,0,-3,2)
67.05 1.3958 30.7 (2,-2,0,5)
67.05 1.3958 15.3 (2,0,-2,5)
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Energy Properties

Formation Energy/atom
-0.34758
eV/atom
Energy/atom
-9.35506
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.3551
eV/atom
Volume/atom
17.92
ų
c/a Ratio
1.6488

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.3632
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001690
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 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
Os · 0.667

Related Tasks

Related computation task IDs (2)
aaaeizgc aaaezqeo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102333
Reference Citation

The crystal structure and related material properties of ErOs2 were obtained from the Materials Project database (MP-ID: mp-1102333, 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_ErOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32030100
_cell_length_b   5.32030140
_cell_length_c   8.77195800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErOs2
_chemical_formula_sum   'Er4 Os8'
_cell_volume   215.03026947
_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  0.33333300  0.66666700  0.43439800  1.0
  Er  Er1  1  0.66666700  0.33333300  0.56560200  1.0
  Er  Er2  1  0.66666700  0.33333300  0.93439800  1.0
  Er  Er3  1  0.33333300  0.66666700  0.06560200  1.0
  Os  Os4  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os5  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os6  1  0.82691300  0.17308700  0.25000000  1.0
  Os  Os7  1  0.82691300  0.65382600  0.25000000  1.0
  Os  Os8  1  0.34617400  0.17308700  0.25000000  1.0
  Os  Os9  1  0.17308700  0.82691300  0.75000000  1.0
  Os  Os10  1  0.17308700  0.34617400  0.75000000  1.0
  Os  Os11  1  0.65382600  0.82691300  0.75000000  1.0
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