CeZn3

传统材料 TRA

MP-ID: mp-640118 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeZn3

MP-ID

mp-640118

Elements

Sites

Density

7.2361

g/cm³

Volume

308.73

Å³

Cell a

4.5653

Cell b

6.5340

Cell c

10.3500

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.27	4.1770	3.2	(1,0,1)
21.91	4.0568	5.7	(0,1,2)
25.31	3.5193	12.3	(1,1,1)
27.30	3.2670	11.7	(0,2,0)
34.67	2.5875	29.5	(0,0,4)
34.86	2.5734	97.8	(1,2,1)
35.39	2.5366	100.0	(1,1,3)
37.38	2.4057	17.9	(0,1,4)
39.48	2.2826	49.0	(2,0,0)
42.97	2.1050	33.9	(1,2,3)
45.17	2.0074	25.8	(0,3,2)
45.60	1.9893	1.7	(2,1,2)
47.05	1.9312	5.0	(1,3,1)
48.66	1.8712	4.8	(2,2,0)
50.38	1.8114	1.0	(1,1,5)
53.09	1.7250	2.6	(0,0,6)
53.53	1.7118	16.6	(2,0,4)
53.66	1.7080	3.9	(1,3,3)
55.06	1.6679	3.1	(0,1,6)
55.12	1.6663	7.9	(0,3,4)
55.49	1.6559	11.1	(2,1,4)
56.32	1.6335	6.7	(0,4,0)
56.34	1.6329	13.0	(1,2,5)
60.71	1.5254	1.2	(0,2,6)

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Energy Properties

Formation Energy/atom

-0.29190

eV/atom

Energy/atom

-2.72094

eV/atom

Energy above Hull

0.0011

eV/atom

Uncorrected Energy

-2.7209

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

2.2671

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.886

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (6)

aaadneus aaadsznz aaaefytw aaaetyhz aaafcdem aaagjsii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640118

Reference Citation

The crystal structure and related material properties of CeZn3 were obtained from the Materials Project database (MP-ID: mp-640118, 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…

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Raw CIF Data

# generated using pymatgen
data_CeZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56528605
_cell_length_b   6.53395086
_cell_length_c   10.35002772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeZn3
_chemical_formula_sum   'Ce4 Zn12'
_cell_volume   308.73464814
_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  0.25000000  0.25117616  0.64954814  1.0
  Ce  Ce1  1  0.25000000  0.75117616  0.85045186  1.0
  Ce  Ce2  1  0.75000000  0.74882384  0.35045186  1.0
  Ce  Ce3  1  0.75000000  0.24882384  0.14954814  1.0
  Zn  Zn4  1  0.25000000  0.55797958  0.12984449  1.0
  Zn  Zn5  1  0.25000000  0.05797958  0.37015551  1.0
  Zn  Zn6  1  0.75000000  0.44202042  0.87015551  1.0
  Zn  Zn7  1  0.75000000  0.94202042  0.62984449  1.0
  Zn  Zn8  1  0.25000000  0.93913289  0.13123080  1.0
  Zn  Zn9  1  0.25000000  0.43913289  0.36876920  1.0
  Zn  Zn10  1  0.75000000  0.06086711  0.86876920  1.0
  Zn  Zn11  1  0.75000000  0.56086711  0.63123080  1.0
  Zn  Zn12  1  0.25000000  0.24921530  0.95226988  1.0
  Zn  Zn13  1  0.25000000  0.74921530  0.54773012  1.0
  Zn  Zn14  1  0.75000000  0.75078470  0.04773012  1.0
  Zn  Zn15  1  0.75000000  0.25078470  0.45226988  1.0

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