Ce3MoO7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-639904 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

Ce3MoO7

MP-ID

mp-639904

Elements

Sites

Density

6.6587

g/cm³

Volume

626.73

Å³

Cell a

7.5910

Cell b

7.6457

Cell c

10.7986

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

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
14.19	6.2400	1.1	(0,1,1)
18.41	4.8204	5.7	(1,1,1)
23.33	3.8135	2.9	(1,1,2)
26.10	3.4143	10.7	(1,2,0)
27.40	3.2555	3.3	(1,2,1)
28.61	3.1200	91.7	(0,2,2)
28.75	3.1051	100.0	(2,0,2)
29.85	2.9929	9.2	(1,1,3)
30.99	2.8857	8.4	(1,2,2)
33.19	2.6996	21.0	(0,0,4)
33.26	2.6934	43.2	(2,2,0)
36.22	2.4804	2.6	(0,3,1)
36.35	2.4716	1.5	(2,1,3)
37.22	2.4160	1.5	(1,3,0)
37.44	2.4022	1.0	(3,1,0)
38.39	2.3449	3.2	(3,1,1)
40.92	2.2053	2.2	(1,3,2)
42.70	2.1177	6.2	(1,2,4)
42.86	2.1100	3.7	(3,2,0)
43.51	2.0800	2.2	(0,3,3)
45.20	2.0060	2.0	(1,3,3)
45.23	2.0046	11.0	(1,1,5)
45.39	1.9981	5.5	(3,1,3)
46.19	1.9653	3.7	(3,2,2)

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Energy Properties

Formation Energy/atom

-3.39820

eV/atom

Energy/atom

-9.15203

eV/atom

Energy above Hull

0.0906

eV/atom

Uncorrected Energy

-8.4238

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

1.4226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8600

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1498

J/mol·K

Ω Parameter

4.6057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0275

smaller = more stable mixing

VEC

3.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.915

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedkqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639904

Reference Citation

The crystal structure and related material properties of Ce3MoO7 were obtained from the Materials Project database (MP-ID: mp-639904, 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_Ce3MoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59098200
_cell_length_b   7.64566500
_cell_length_c   10.79855400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3MoO7
_chemical_formula_sum   'Ce12 Mo4 O28'
_cell_volume   626.72761514
_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  0.99522100  0.53639900  0.28017200  1.0
  Ce  Ce1  1  0.00920300  0.04649400  0.77188600  1.0
  Ce  Ce2  1  0.50477900  0.46360100  0.78017200  1.0
  Ce  Ce3  1  0.50920300  0.45350600  0.22811400  1.0
  Ce  Ce4  1  0.99079700  0.54649400  0.72811400  1.0
  Ce  Ce5  1  0.49522100  0.96360100  0.71982800  1.0
  Ce  Ce6  1  0.74284000  0.78301600  0.99356800  1.0
  Ce  Ce7  1  0.25716000  0.28301600  0.50643200  1.0
  Ce  Ce8  1  0.49079700  0.95350600  0.27188600  1.0
  Ce  Ce9  1  0.75716000  0.21698400  0.49356800  1.0
  Ce  Ce10  1  0.00477900  0.03639900  0.21982800  1.0
  Ce  Ce11  1  0.24284000  0.71698400  0.00643200  1.0
  Mo  Mo12  1  0.25046600  0.74632200  0.50066200  1.0
  Mo  Mo13  1  0.24953400  0.25367800  0.00066200  1.0
  Mo  Mo14  1  0.75046600  0.75367800  0.49933800  1.0
  Mo  Mo15  1  0.74953400  0.24632200  0.99933800  1.0
  O  O16  1  0.79800500  0.41596200  0.14997100  1.0
  O  O17  1  0.71228100  0.53489300  0.37621500  1.0
  O  O18  1  0.78872300  0.96261300  0.36425200  1.0
  O  O19  1  0.21068800  0.47366700  0.87778000  1.0
  O  O20  1  0.49949100  0.86253000  0.49240900  1.0
  O  O21  1  0.21127700  0.46261300  0.13574800  1.0
  O  O22  1  0.28872300  0.53738700  0.63574800  1.0
  O  O23  1  0.98815900  0.76371200  0.13098100  1.0
  O  O24  1  0.48815900  0.73628800  0.86901900  1.0
  O  O25  1  0.29800500  0.08403800  0.85002900  1.0
  O  O26  1  0.99508100  0.28032700  0.63662500  1.0
  O  O27  1  0.00050900  0.13747000  0.99240900  1.0
  O  O28  1  0.28771900  0.03489300  0.12378500  1.0
  O  O29  1  0.50050900  0.36253000  0.00759100  1.0
  O  O30  1  0.00491900  0.78032700  0.86337500  1.0
  O  O31  1  0.71127700  0.03738700  0.86425200  1.0
  O  O32  1  0.28931200  0.52633300  0.37778000  1.0
  O  O33  1  0.21228100  0.96510700  0.62378500  1.0
  O  O34  1  0.01184100  0.26371200  0.36901900  1.0
  O  O35  1  0.20199500  0.91596200  0.35002900  1.0
  O  O36  1  0.49508100  0.21967300  0.36337500  1.0
  O  O37  1  0.70199500  0.58403800  0.64997100  1.0
  O  O38  1  0.78931200  0.97366700  0.62222000  1.0
  O  O39  1  0.71068800  0.02633300  0.12222000  1.0
  O  O40  1  0.78771900  0.46510700  0.87621500  1.0
  O  O41  1  0.50491900  0.71967300  0.13662500  1.0
  O  O42  1  0.99949100  0.63747000  0.50759100  1.0
  O  O43  1  0.51184100  0.23628800  0.63098100  1.0

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