CeCr2O10

高熵材料 HEA 传统材料 TRA

MP-ID: mp-818536 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CeCr2O10

MP-ID

mp-818536

Elements

Sites

Density

3.0976

g/cm³

Volume

433.26

Å³

Cell a

10.9219

Cell b

5.9375

Cell c

6.6815

α Angle

89.39

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
13.25	6.6811	100.0	(0,0,1)
15.55	5.6993	43.5	(1,0,1)
16.23	5.4609	6.7	(2,0,0)
17.00	5.2163	67.0	(1,1,0)
19.90	4.4617	36.9	(0,1,1)
20.11	4.4147	16.3	(0,1,-1)
21.01	4.2282	94.7	(2,0,1)
21.51	4.1304	50.2	(1,1,1)
21.71	4.0930	75.3	(1,1,-1)
25.79	3.4551	30.0	(2,1,1)
25.95	3.4332	54.9	(2,1,-1)
27.91	3.1968	12.7	(3,0,1)
27.93	3.1945	1.5	(1,0,2)
28.77	3.1036	93.9	(3,1,0)
30.10	2.9686	50.3	(0,2,0)
30.85	2.8982	2.3	(0,1,-2)
31.39	2.8497	57.9	(2,0,2)
31.67	2.8252	22.8	(1,1,2)
31.72	2.8208	5.7	(3,1,1)
31.86	2.8088	7.6	(3,1,-1)
31.95	2.8012	21.9	(1,1,-2)
32.80	2.7305	5.9	(4,0,0)
32.88	2.7237	2.9	(0,2,1)
33.15	2.7022	1.5	(0,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.59220

eV/atom

Energy/atom

-7.34009

eV/atom

Energy above Hull

0.2725

eV/atom

Uncorrected Energy

-6.5041

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

0.6118

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9988

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.769

Element Family

Metalloid-Nonmetal

Solute Fraction

0.231

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.7125

J/mol·K

Ω Parameter

35.4513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8348

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.074

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6254

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadnzne aaadwkrw aaadzjnv aaaetguw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818536

Reference Citation

The crystal structure and related material properties of CeCr2O10 were obtained from the Materials Project database (MP-ID: mp-818536, 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_CeCr2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.92187400
_cell_length_b   5.93751100
_cell_length_c   6.68150127
_cell_angle_alpha   89.38870777
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCr2O10
_chemical_formula_sum   'Ce2 Cr4 O20'
_cell_volume   433.26232551
_cell_formula_units_Z   2
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  0.75709200  0.97776500  1.0
  Ce  Ce1  1  0.25000000  0.24290800  0.02223500  1.0
  Cr  Cr2  1  0.55124800  0.25775200  0.73709900  1.0
  Cr  Cr3  1  0.05124800  0.74224800  0.26290100  1.0
  Cr  Cr4  1  0.44875200  0.74224800  0.26290100  1.0
  Cr  Cr5  1  0.94875200  0.25775200  0.73709900  1.0
  O  O6  1  0.38036900  0.96688400  0.14966700  1.0
  O  O7  1  0.88036900  0.03311600  0.85033300  1.0
  O  O8  1  0.61963100  0.03311600  0.85033300  1.0
  O  O9  1  0.11963100  0.96688400  0.14966700  1.0
  O  O10  1  0.89992600  0.73821500  0.21174500  1.0
  O  O11  1  0.39992600  0.26178500  0.78825500  1.0
  O  O12  1  0.10007400  0.26178500  0.78825500  1.0
  O  O13  1  0.60007400  0.73821500  0.21174500  1.0
  O  O14  1  0.42821700  0.76158400  0.49829000  1.0
  O  O15  1  0.92821700  0.23841600  0.50171000  1.0
  O  O16  1  0.57178300  0.23841600  0.50171000  1.0
  O  O17  1  0.07178300  0.76158400  0.49829000  1.0
  O  O18  1  0.38374600  0.50359200  0.17640000  1.0
  O  O19  1  0.88374600  0.49640800  0.82360000  1.0
  O  O20  1  0.61625400  0.49640800  0.82360000  1.0
  O  O21  1  0.11625400  0.50359200  0.17640000  1.0
  O  O22  1  0.75000000  0.69182300  0.63298200  1.0
  O  O23  1  0.25000000  0.30817700  0.36701800  1.0
  O  O24  1  0.25000000  0.87086600  0.88490700  1.0
  O  O25  1  0.75000000  0.12913400  0.11509300  1.0

Get direct link