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Ce3Au4

传统材料 TRA

MP-ID: mp-3295466 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula
Ce3Au4
MP-ID
mp-3295466
Elements
2
Sites
14
Density
11.5604
g/cm³
Volume
347.10
ų
Cell a
8.3130
Å
Cell b
8.3130
Å
Cell c
8.3130
Å
α Angle
114.07
°
β Angle
114.07
°
γ Angle
114.07
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-

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
20.56 4.3194 4.3 (1,1,-1)
22.07 4.0269 9.0 (2,-1,-1)
24.24 3.6722 5.1 (2,0,-1)
24.24 3.6722 3.1 (1,0,-2)
25.54 3.4874 2.0 (2,0,-2)
29.85 2.9932 6.2 (1,1,0)
30.35 2.9454 25.8 (2,-1,-2)
30.35 2.9454 12.9 (2,1,-2)
32.55 2.7506 6.3 (2,0,0)
32.55 2.7506 12.6 (0,2,0)
33.01 2.7134 6.5 (3,-1,-1)
33.01 2.7134 3.3 (1,1,-3)
34.01 2.6362 49.6 (3,-2,-1)
34.01 2.6362 100.0 (3,-1,-2)
35.07 2.5588 40.6 (2,-1,1)
35.07 2.5588 91.3 (2,1,-1)
35.50 2.5288 27.7 (3,0,-2)
39.68 2.2713 11.5 (3,0,-1)
39.68 2.2713 22.9 (1,0,-3)
40.07 2.2502 2.9 (3,-2,-2)
41.83 2.1597 2.7 (2,2,-2)
42.20 2.1415 4.0 (3,-3,1)
42.20 2.1415 8.1 (3,1,-3)
43.89 2.0630 10.3 (3,1,-2)
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Energy Properties

Formation Energy/atom
-0.80358
eV/atom
Energy/atom
-42.92668
eV/atom
Energy above Hull
0.0202
eV/atom
Uncorrected Energy
-42.9267
eV/atom
Volume/atom
24.79
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.8660
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.019780
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.805
Family
Binary Alloy
Matrix Element
Au · 0.571

Related Tasks

Related computation task IDs (1)
aaahfmys

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3295466
Reference Citation

The crystal structure and related material properties of Ce3Au4 were obtained from the Materials Project database (MP-ID: mp-3295466, 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_Ce3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31295914
_cell_length_b   8.31295860
_cell_length_c   8.31295790
_cell_angle_alpha   114.07402041
_cell_angle_beta   114.07402118
_cell_angle_gamma   114.07403205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Au4
_chemical_formula_sum   'Ce6 Au8'
_cell_volume   347.09590448
_cell_formula_units_Z   2
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  0.40018653  0.01912410  0.27630451  1.0
  Ce  Ce1  1  0.01912410  0.27630451  0.40018653  1.0
  Ce  Ce2  1  0.27630451  0.40018653  0.01912410  1.0
  Ce  Ce3  1  0.59981347  0.98087590  0.72369549  1.0
  Ce  Ce4  1  0.98087590  0.72369549  0.59981347  1.0
  Ce  Ce5  1  0.72369549  0.59981347  0.98087590  1.0
  Au  Au6  1  0.06705308  0.56228083  0.22940555  1.0
  Au  Au7  1  0.22940555  0.06705308  0.56228083  1.0
  Au  Au8  1  0.56228083  0.22940555  0.06705308  1.0
  Au  Au9  1  0.77059445  0.93294692  0.43771917  1.0
  Au  Au10  1  0.93294692  0.43771917  0.77059445  1.0
  Au  Au11  1  0.43771917  0.77059445  0.93294692  1.0
  Au  Au12  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au13  1  0.00000000  0.00000000  0.00000000  1.0
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