CeTh(Be11Cu2)2

高熵材料 HEA

MP-ID: mp-3294890 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

CeTh(Be11Cu2)2

MP-ID

mp-3294890

Elements

Sites

Density

4.7331

g/cm³

Volume

289.30

Å³

Cell a

7.4323

Cell b

7.4424

Cell c

7.3969

α Angle

60.11

β Angle

60.25

γ Angle

59.64

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.61	6.0613	29.4	(1,0,0)
16.77	5.2874	100.0	(1,1,0)
16.93	5.2376	41.1	(0,1,1)
16.98	5.2232	1.8	(1,0,1)
23.91	3.7211	23.4	(1,0,-1)
23.91	3.7211	23.4	(1,2,1)
23.95	3.7159	13.8	(2,1,1)
24.06	3.6985	24.8	(1,1,2)
24.06	3.6985	24.8	(1,-1,0)
28.04	3.1821	20.9	(2,1,0)
28.24	3.1603	6.4	(0,2,1)
28.30	3.1540	6.8	(2,1,2)
29.47	3.0306	65.3	(2,0,0)
33.91	2.6437	8.3	(2,2,0)
34.34	2.6116	30.6	(2,0,2)
37.25	2.4136	6.8	(2,0,-1)
37.25	2.4136	2.3	(1,3,1)
37.30	2.4108	10.0	(3,2,2)
37.45	2.4012	2.3	(1,1,3)
38.13	2.3601	8.8	(2,1,-1)
38.13	2.3601	8.8	(2,3,1)
38.15	2.3588	10.9	(3,2,1)
38.15	2.3588	10.9	(1,2,-1)
38.36	2.3468	5.5	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.19264

eV/atom

Energy/atom

-8.87615

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8762

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

0.9952

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2881

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.786

Element Family

Alkali-AlkEarth

Solute Fraction

0.214

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7055

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8654

J/mol·K

Ω Parameter

6.1338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1579

smaller = more stable mixing

VEC

3.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.466

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5089

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294890

Reference Citation

The crystal structure and related material properties of CeTh(Be11Cu2)2 were obtained from the Materials Project database (MP-ID: mp-3294890, 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_CeTh(Be11Cu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43227597
_cell_length_b   7.44244167
_cell_length_c   7.39693094
_cell_angle_alpha   60.11135642
_cell_angle_beta   60.24799483
_cell_angle_gamma   59.64064506
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTh(Be11Cu2)2
_chemical_formula_sum   'Ce1 Th1 Be22 Cu4'
_cell_volume   289.29907029
_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
  Th  Th1  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be2  1  0.03107283  0.68293454  0.46898186  1.0
  Be  Be3  1  0.46898186  0.81701177  0.03107283  1.0
  Be  Be4  1  0.68293454  0.03107283  0.81701177  1.0
  Be  Be5  1  0.81701177  0.46898186  0.68293454  1.0
  Be  Be6  1  0.95485292  0.54560813  0.31005689  1.0
  Be  Be7  1  0.54560813  0.95485292  0.18948206  1.0
  Be  Be8  1  0.18948206  0.31005689  0.54560813  1.0
  Be  Be9  1  0.31005689  0.18948206  0.95485292  1.0
  Be  Be10  1  0.46495983  0.03492049  0.68611469  1.0
  Be  Be11  1  0.03492049  0.46495983  0.81400499  1.0
  Be  Be12  1  0.81400499  0.68611469  0.03492049  1.0
  Be  Be13  1  0.68611469  0.81400499  0.46495983  1.0
  Be  Be14  1  0.31694187  0.95976166  0.54102677  1.0
  Be  Be15  1  0.18226970  0.54102677  0.95976166  1.0
  Be  Be16  1  0.54102677  0.18226970  0.31694187  1.0
  Be  Be17  1  0.95976166  0.31694187  0.18226970  1.0
  Be  Be18  1  0.68902214  0.46319943  0.03661921  1.0
  Be  Be19  1  0.81115922  0.03661921  0.46319943  1.0
  Be  Be20  1  0.03661921  0.81115922  0.68902214  1.0
  Be  Be21  1  0.46319943  0.68902214  0.81115922  1.0
  Be  Be22  1  0.25000000  0.25000000  0.25000000  1.0
  Be  Be23  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu24  1  0.55121542  0.30797697  0.94888501  1.0
  Cu  Cu25  1  0.94888501  0.19192261  0.55121542  1.0
  Cu  Cu26  1  0.30797697  0.55121542  0.19192261  1.0
  Cu  Cu27  1  0.19192261  0.94888501  0.30797697  1.0

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