CeH3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008376 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CeH3

MP-ID

mp-1008376

Elements

Sites

Density

5.8857

g/cm³

Volume

40.38

Å³

Cell a

3.8510

Cell b

3.8510

Cell c

3.8510

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
28.38	3.1444	100.0	(1,1,1)
32.89	2.7231	51.1	(1,1,0)
47.20	1.9255	39.7	(2,1,1)
56.00	1.6421	45.1	(2,2,1)
58.73	1.5722	13.0	(2,2,2)
68.97	1.3615	6.2	(2,2,0)
76.20	1.2494	18.2	(3,2,2)
78.55	1.2178	16.8	(3,2,1)
87.81	1.1117	13.3	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.57476

eV/atom

Energy/atom

-10.87625

eV/atom

Energy above Hull

0.0498

eV/atom

Uncorrected Energy

-10.8763

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0059

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.024910

μB/Å³

Elastic Properties

K_VRH

41.701

GPa

G_VRH

62.301

GPa

Young's Modulus E

124.769

GPa

Poisson Ratio ν

0.001

Pugh Ratio K/G

0.669

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.652

Lame λ

0.167

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.688

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaaciscm aaadrmmi aaaehako aaaeusjr aaafssie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008376

Reference Citation

The crystal structure and related material properties of CeH3 were obtained from the Materials Project database (MP-ID: mp-1008376, 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_CeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85102621
_cell_length_b   3.85102621
_cell_length_c   3.85102621
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeH3
_chemical_formula_sum   'Ce1 H3'
_cell_volume   40.38447362
_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  -0.00000000  0.00000000  -0.00000000  1.0
  H  H1  1  0.50000000  0.50000000  0.50000000  1.0
  H  H2  1  0.25000000  0.25000000  0.25000000  1.0
  H  H3  1  0.75000000  0.75000000  0.75000000  1.0

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