Ce3Zn

传统材料 TRA 弹性数据 ELA

MP-ID: mp-984772 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ce3Zn

MP-ID

mp-984772

Elements

Sites

Density

8.0266

g/cm³

Volume

100.49

Å³

Cell a

5.7107

Cell b

5.7107

Cell c

5.7107

α Angle

132.11

β Angle

132.11

γ Angle

70.06

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 16)

2θ	d (Å)	I	hkl
18.98	4.6762	1.9	(1,1,-1)
21.39	4.1535	5.9	(1,0,-1)
27.20	3.2780	1.6	(1,-1,0)
33.38	2.6842	100.0	(2,0,-1)
34.68	2.5869	1.7	(2,1,-2)
38.50	2.3381	16.9	(2,2,-2)
38.85	2.3179	33.0	(1,-1,1)
44.78	2.0240	1.7	(2,-1,-1)
53.05	1.7263	1.1	(3,0,-2)
55.85	1.6461	22.7	(3,1,-3)
56.12	1.6390	11.2	(2,-2,0)
66.41	1.4077	13.4	(3,3,-4)
66.89	1.3988	26.2	(3,-1,-2)
70.12	1.3421	11.4	(4,0,-2)
82.51	1.1691	1.8	(4,4,-4)
83.39	1.1589	3.6	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.05029

eV/atom

Energy/atom

-4.81794

eV/atom

Energy above Hull

0.0602

eV/atom

Uncorrected Energy

-25.4401

eV/atom

Volume/atom

25.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4416

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.034250

μB/Å³

Elastic Properties

K_VRH

34.023

GPa

G_VRH

19.568

GPa

Young's Modulus E

49.260

GPa

Poisson Ratio ν

0.259

Pugh Ratio K/G

1.739

Vickers Hardness Est.

2.964

GPa

Ductility

Ductile

Anisotropy

3.294

Lame λ

20.978

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.750

Element Family

Lanthanide

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2940

Homogeneous Poisson ν

0.2590

Debye Temperature

176.3

Sound Velocity

1,735.2

m/s

Homogeneity

0.2590

Related Tasks

Related computation task IDs (5)

aaadnuho aaadvzis aaaeklzw aaaethso aaafcwof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984772

Reference Citation

The crystal structure and related material properties of Ce3Zn were obtained from the Materials Project database (MP-ID: mp-984772, 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

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Raw CIF Data

# generated using pymatgen
data_Ce3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71069978
_cell_length_b   5.71069978
_cell_length_c   5.71069978
_cell_angle_alpha   132.10699281
_cell_angle_beta   132.10699281
_cell_angle_gamma   70.06009579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Zn
_chemical_formula_sum   'Ce3 Zn1'
_cell_volume   100.49297954
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.50000000  1.0
  Ce  Ce1  1  0.25000000  0.75000000  0.50000000  1.0
  Ce  Ce2  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn3  1  0.00000000  -0.00000000  0.00000000  1.0

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