CeAgAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672195 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

CeAgAs2

MP-ID

mp-672195

Elements

Sites

Density

7.7037

g/cm³

Volume

686.02

Å³

Cell a

5.7716

Cell b

5.7895

Cell c

20.5305

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

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
8.61	10.2652	18.4	(0,0,2)
23.43	3.7975	18.3	(1,1,2)
27.90	3.1974	27.8	(1,1,4)
33.62	2.6661	1.3	(0,2,3)
34.17	2.6237	15.2	(1,1,6)
34.96	2.5663	32.9	(0,0,8)
35.61	2.5214	97.8	(0,2,4)
35.69	2.5155	100.0	(2,0,4)
41.55	2.1734	23.8	(1,1,8)
44.32	2.0437	61.7	(2,2,0)
44.55	2.0337	1.4	(2,2,1)
45.24	2.0044	1.4	(2,2,2)
47.34	1.9203	2.1	(0,2,8)
47.41	1.9177	2.2	(2,0,8)
49.70	1.8346	9.7	(1,1,10)
50.66	1.8018	2.2	(1,3,2)
50.79	1.7975	2.3	(3,1,2)
53.13	1.7239	4.4	(1,3,4)
53.25	1.7201	4.5	(3,1,4)
53.56	1.7109	3.1	(0,0,12)
57.07	1.6139	3.3	(1,3,6)
57.19	1.6108	3.5	(3,1,6)
57.66	1.5987	29.0	(2,2,8)
58.48	1.5782	8.7	(1,1,12)

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Energy Properties

Formation Energy/atom

-0.77365

eV/atom

Energy/atom

-5.30368

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-5.3037

eV/atom

Volume/atom

21.44

Å³

c/a Ratio

3.5572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4145

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4351

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.507

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (3)

aaacbsyq aaadcnap aaadqzlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672195

Reference Citation

The crystal structure and related material properties of CeAgAs2 were obtained from the Materials Project database (MP-ID: mp-672195, 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_CeAgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77155900
_cell_length_b   5.78952700
_cell_length_c   20.53046000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAgAs2
_chemical_formula_sum   'Ce8 Ag8 As16'
_cell_volume   686.01704020
_cell_formula_units_Z   8
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  0.48751800  0.88578500  1.0
  Ce  Ce1  1  0.75000000  0.51248200  0.38578500  1.0
  Ce  Ce2  1  0.75000000  0.98900400  0.61022600  1.0
  Ce  Ce3  1  0.75000000  0.01099600  0.11022600  1.0
  Ce  Ce4  1  0.25000000  0.98900400  0.88977400  1.0
  Ce  Ce5  1  0.25000000  0.51248200  0.11421500  1.0
  Ce  Ce6  1  0.25000000  0.01099600  0.38977400  1.0
  Ce  Ce7  1  0.25000000  0.48751800  0.61421500  1.0
  Ag  Ag8  1  0.50000000  0.73740600  0.75000000  1.0
  Ag  Ag9  1  0.00000000  0.26259400  0.25000000  1.0
  Ag  Ag10  1  0.50000000  0.23526700  0.75000000  1.0
  Ag  Ag11  1  0.50000000  0.26259400  0.25000000  1.0
  Ag  Ag12  1  0.00000000  0.73740600  0.75000000  1.0
  Ag  Ag13  1  0.00000000  0.76473300  0.25000000  1.0
  Ag  Ag14  1  0.00000000  0.23526700  0.75000000  1.0
  Ag  Ag15  1  0.50000000  0.76473300  0.25000000  1.0
  As  As16  1  0.25000000  0.98746100  0.65750900  1.0
  As  As17  1  0.75000000  0.01253900  0.34249100  1.0
  As  As18  1  0.75000000  0.51187600  0.15809200  1.0
  As  As19  1  0.99138100  0.73128200  0.99970200  1.0
  As  As20  1  0.00861900  0.73128200  0.50029800  1.0
  As  As21  1  0.25000000  0.51187600  0.34190800  1.0
  As  As22  1  0.99138100  0.26871800  0.49970200  1.0
  As  As23  1  0.50861900  0.73128200  0.99970200  1.0
  As  As24  1  0.50861900  0.26871800  0.49970200  1.0
  As  As25  1  0.49138100  0.73128200  0.50029800  1.0
  As  As26  1  0.00861900  0.26871800  0.00029800  1.0
  As  As27  1  0.25000000  0.01253900  0.15750900  1.0
  As  As28  1  0.25000000  0.48812400  0.84190800  1.0
  As  As29  1  0.75000000  0.48812400  0.65809200  1.0
  As  As30  1  0.75000000  0.98746100  0.84249100  1.0
  As  As31  1  0.49138100  0.26871800  0.00029800  1.0

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