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CeOs2

传统材料 TRA

MP-ID: mp-1102302 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
CeOs2
MP-ID
mp-1102302
Elements
2
Sites
12
Density
15.7338
g/cm³
Volume
219.77
ų
Cell a
5.3095
Å
Cell b
5.3095
Å
Cell c
9.0016
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
19.30 4.5982 14.5 (1,0,-1,0)
19.30 4.5982 7.3 (1,-1,0,0)
19.73 4.5008 16.9 (0,0,0,2)
21.70 4.0949 6.2 (1,0,-1,1)
21.70 4.0949 3.1 (1,-1,0,1)
33.76 2.6548 9.3 (1,1,-2,0)
33.76 2.6548 18.6 (2,-1,-1,0)
35.73 2.5129 66.8 (1,0,-1,3)
35.73 2.5129 33.4 (1,-1,0,3)
39.18 2.2991 8.6 (2,0,-2,0)
39.18 2.2991 4.3 (2,-2,0,0)
39.41 2.2866 47.1 (1,1,-2,2)
39.41 2.2866 94.3 (2,-1,-1,2)
40.07 2.2504 35.8 (0,0,0,4)
40.50 2.2276 100.0 (2,0,-2,1)
40.50 2.2276 50.0 (2,-2,0,1)
44.24 2.0474 32.4 (2,0,-2,2)
44.24 2.0474 16.2 (2,-2,0,2)
44.84 2.0213 18.7 (1,0,-1,4)
44.84 2.0213 9.3 (1,-1,0,4)
49.98 1.8250 10.1 (2,0,-2,3)
49.98 1.8250 5.1 (2,-2,0,3)
52.67 1.7380 2.0 (2,1,-3,0)
52.67 1.7379 2.0 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.24644
eV/atom
Energy/atom
-9.71033
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-45.8785
eV/atom
Volume/atom
18.31
ų
c/a Ratio
1.6954

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
Os · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Os · 0.667

Related Tasks

Related computation task IDs (5)
aaadmxzp aaadspoq aaaeliby aaaermjj aaafskfu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102302
Reference Citation

The crystal structure and related material properties of CeOs2 were obtained from the Materials Project database (MP-ID: mp-1102302, 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_CeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30950339
_cell_length_b   5.30950339
_cell_length_c   9.00161713
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99985334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeOs2
_chemical_formula_sum   'Ce4 Os8'
_cell_volume   219.76555053
_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
  Ce  Ce0  1  0.66667502  0.33332498  0.57038769  1.0
  Ce  Ce1  1  0.33332498  0.66667502  0.42961231  1.0
  Ce  Ce2  1  0.33332498  0.66667502  0.07038769  1.0
  Ce  Ce3  1  0.66667502  0.33332498  0.92961231  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  0.17030084  0.34055523  0.75000000  1.0
  Os  Os7  1  0.17030828  0.82969172  0.75000000  1.0
  Os  Os8  1  0.65944477  0.82969916  0.75000000  1.0
  Os  Os9  1  0.82969916  0.65944477  0.25000000  1.0
  Os  Os10  1  0.82969172  0.17030828  0.25000000  1.0
  Os  Os11  1  0.34055523  0.17030084  0.25000000  1.0
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