CeAgAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-985705 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

CeAgAs2

MP-ID

mp-985705

Elements

Sites

Density

7.6310

g/cm³

Volume

346.28

Å³

Cell a

4.0561

Cell b

4.0561

Cell c

21.0479

α Angle

90.00

β Angle

90.00

γ Angle

89.98

Space Group

Cmce

Point Group

mmm

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
8.40	10.5240	21.9	(0,0,2)
23.51	3.7847	19.1	(1,0,2)
27.77	3.2125	30.4	(1,0,4)
33.78	2.6533	18.6	(1,0,6)
34.08	2.6310	33.7	(0,0,8)
35.65	2.5186	99.8	(1,1,4)
35.66	2.5180	100.0	(1,-1,4)
40.63	2.2206	1.0	(1,1,6)
40.64	2.2202	1.1	(1,-1,6)
40.88	2.2073	24.9	(1,0,8)
44.68	2.0280	62.8	(2,0,0)
45.55	1.9914	1.5	(2,0,2)
46.86	1.9389	2.8	(1,1,8)
46.86	1.9387	2.8	(1,-1,8)
48.74	1.8682	12.3	(1,0,10)
51.09	1.7878	2.4	(2,1,2)
51.10	1.7874	2.4	(2,-1,2)
52.15	1.7540	3.7	(0,0,12)
53.42	1.7151	4.8	(2,1,4)
53.43	1.7147	4.8	(2,-1,4)
54.04	1.6970	1.1	(1,1,10)
54.04	1.6968	1.1	(1,-1,10)
57.16	1.6114	4.1	(2,1,6)
57.17	1.6111	4.1	(2,-1,6)

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Energy Properties

Formation Energy/atom

-0.77648

eV/atom

Energy/atom

-5.30652

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3174

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

5.1892

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8574

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008250

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

0.509

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (5)

aaadnogj aaadterh aaaekuey aaaetnxn aaafcfmj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985705

Reference Citation

The crystal structure and related material properties of CeAgAs2 were obtained from the Materials Project database (MP-ID: mp-985705, 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_CeAgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05608574
_cell_length_b   4.05608574
_cell_length_c   21.04790225
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.98463708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAgAs2
_chemical_formula_sum   'Ce4 Ag4 As8'
_cell_volume   346.27652918
_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  0.25421774  0.25421774  0.38769058  1.0
  Ce  Ce1  1  0.74578226  0.74578226  0.61230942  1.0
  Ce  Ce2  1  0.75421774  0.75421774  0.11230942  1.0
  Ce  Ce3  1  0.24578226  0.24578226  0.88769058  1.0
  Ag  Ag4  1  0.24328537  0.74328537  0.75000000  1.0
  Ag  Ag5  1  0.25671463  0.75671463  0.25000000  1.0
  Ag  Ag6  1  0.75671463  0.25671463  0.25000000  1.0
  Ag  Ag7  1  0.74328537  0.24328537  0.75000000  1.0
  As  As8  1  0.74549246  0.74549246  0.83968426  1.0
  As  As9  1  0.25450754  0.25450754  0.16031574  1.0
  As  As10  1  0.24549246  0.24549246  0.66031574  1.0
  As  As11  1  0.75450754  0.75450754  0.33968426  1.0
  As  As12  1  0.25425866  0.74574134  -0.00000000  1.0
  As  As13  1  0.24574134  0.75425866  0.50000000  1.0
  As  As14  1  0.74574134  0.25425866  -0.00000000  1.0
  As  As15  1  0.75425866  0.24574134  0.50000000  1.0

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