U2Mo

传统材料 TRA

MP-ID: mp-30789 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

U2Mo

MP-ID

mp-30789

Elements

Sites

Density

16.6275

g/cm³

Volume

57.12

Å³

Cell a

5.4268

Cell b

5.4268

Cell c

5.4268

α Angle

143.15

β Angle

143.15

γ Angle

53.10

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 17)

2θ	d (Å)	I	hkl
18.28	4.8545	17.9	(1,1,-1)
27.58	3.2344	7.3	(1,0,-1)
37.06	2.4256	57.0	(1,-1,0)
38.23	2.3540	100.0	(2,1,-2)
41.62	2.1698	9.8	(2,0,-1)
53.42	1.7152	20.2	(1,-1,1)
54.29	1.6899	9.2	(3,2,-3)
56.90	1.6182	6.9	(3,3,-3)
56.94	1.6172	4.2	(2,0,-2)
61.16	1.5153	1.9	(2,-1,-1)
67.58	1.3862	39.1	(3,0,-2)
69.88	1.3461	15.4	(4,2,-3)
78.87	1.2136	1.2	(4,4,-4)
78.94	1.2128	6.8	(2,-2,0)
79.65	1.2038	6.6	(4,1,-3)
81.84	1.1770	10.4	(4,2,-4)
81.87	1.1766	1.6	(3,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.06876

eV/atom

Energy/atom

-61.91659

eV/atom

Energy above Hull

0.0688

eV/atom

Uncorrected Energy

-11.0741

eV/atom

Volume/atom

19.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0421

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000740

μB/Å³

Elastic Properties

K_VRH

179.585

GPa

G_VRH

-9.903

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-18.134

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.936

Lame λ

186.187

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.657

Family

Binary Alloy

Matrix Element

U · 0.667

Related Tasks

Related computation task IDs (5)

aaaddvzj aaadmnpo aaadrmsk aaaeuoan aaafbyrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30789

Reference Citation

The crystal structure and related material properties of U2Mo were obtained from the Materials Project database (MP-ID: mp-30789, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_U2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42677653
_cell_length_b   5.42677653
_cell_length_c   5.42677653
_cell_angle_alpha   143.15090020
_cell_angle_beta   143.15090020
_cell_angle_gamma   53.09890677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Mo
_chemical_formula_sum   'U2 Mo1'
_cell_volume   57.12376402
_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
  U  U0  1  0.32071900  0.32071900  0.00000000  1.0
  U  U1  1  0.67928100  0.67928100  0.00000000  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link